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The structure described by (NO)2Se2O3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se2O3 clusters. In each Se2O3 cluster, there are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one O(3) and one O(5) atom. There are three inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Se(2) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. is represented by the CIF file [CIF]
data_Se2N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.544
_cell_length_b 7.346
_cell_length_c 14.438
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 694.077
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 0.976 0.419 0.209 1.0
Se Se1 1 0.524 0.581 0.709 1.0
Se Se2 1 0.024 0.919 0.291 1.0
Se Se3 1 0.476 0.081 0.791 1.0
Se Se4 1 0.708 0.188 0.054 1.0
Se Se5 1 0.792 0.812 0.554 1.0
Se Se6 1 0.292 0.688 0.446 1.0
Se Se7 1 0.208 0.312 0.946 1.0
N N8 1 0.488 0.369 0.301 1.0
N N9 1 0.012 0.631 0.801 1.0
N N10 1 0.512 0.869 0.199 1.0
N N11 1 0.988 0.131 0.699 1.0
N N12 1 0.070 0.801 0.980 1.0
N N13 1 0.430 0.199 0.480 1.0
N N14 1 0.930 0.301 0.520 1.0
N N15 1 0.570 0.699 0.020 1.0
O O16 1 0.842 0.589 0.164 1.0
O O17 1 0.658 0.411 0.664 1.0
O O18 1 0.158 0.089 0.336 1.0
O O19 1 0.342 0.911 0.836 1.0
O O20 1 0.645 0.298 0.309 1.0
O O21 1 0.855 0.702 0.809 1.0
O O22 1 0.355 0.798 0.191 1.0
O O23 1 0.145 0.202 0.691 1.0
O O24 1 0.930 0.215 0.132 1.0
O O25 1 0.570 0.785 0.632 1.0
O O26 1 0.070 0.715 0.368 1.0
O O27 1 0.430 0.285 0.868 1.0
O O28 1 0.988 0.930 0.954 1.0
O O29 1 0.512 0.070 0.454 1.0
O O30 1 0.012 0.430 0.546 1.0
O O31 1 0.488 0.570 0.046 1.0
O O32 1 0.511 0.110 0.120 1.0
O O33 1 0.989 0.890 0.620 1.0
O O34 1 0.489 0.610 0.380 1.0
O O35 1 0.011 0.390 0.880 1.0
[/CIF]
. | The structure described by (NO)2Se2O3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four Se2O3 clusters. In each Se2O3 cluster, there are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one O(1) and one O(3) atom. In the second Se site, Se(2) is bonded in a water-like geometry to one O(3) and one O(5) atom. There are three inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Se(2) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Se(1) and one Se(2) atom. is represented by the CIF file [CIF]
data_Se2N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.544
_cell_length_b 7.346
_cell_length_c 14.438
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 694.077
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se0 1 0.976 0.419 0.209 1.0
Se Se1 1 0.524 0.581 0.709 1.0
Se Se2 1 0.024 0.919 0.291 1.0
Se Se3 1 0.476 0.081 0.791 1.0
Se Se4 1 0.708 0.188 0.054 1.0
Se Se5 1 0.792 0.812 0.554 1.0
Se Se6 1 0.292 0.688 0.446 1.0
Se Se7 1 0.208 0.312 0.946 1.0
N N8 1 0.488 0.369 0.301 1.0
N N9 1 0.012 0.631 0.801 1.0
N N10 1 0.512 0.869 0.199 1.0
N N11 1 0.988 0.131 0.699 1.0
N N12 1 0.070 0.801 0.980 1.0
N N13 1 0.430 0.199 0.480 1.0
N N14 1 0.930 0.301 0.520 1.0
N N15 1 0.570 0.699 0.020 1.0
O O16 1 0.842 0.589 0.164 1.0
O O17 1 0.658 0.411 0.664 1.0
O O18 1 0.158 0.089 0.336 1.0
O O19 1 0.342 0.911 0.836 1.0
O O20 1 0.645 0.298 0.309 1.0
O O21 1 0.855 0.702 0.809 1.0
O O22 1 0.355 0.798 0.191 1.0
O O23 1 0.145 0.202 0.691 1.0
O O24 1 0.930 0.215 0.132 1.0
O O25 1 0.570 0.785 0.632 1.0
O O26 1 0.070 0.715 0.368 1.0
O O27 1 0.430 0.285 0.868 1.0
O O28 1 0.988 0.930 0.954 1.0
O O29 1 0.512 0.070 0.454 1.0
O O30 1 0.012 0.430 0.546 1.0
O O31 1 0.488 0.570 0.046 1.0
O O32 1 0.511 0.110 0.120 1.0
O O33 1 0.989 0.890 0.620 1.0
O O34 1 0.489 0.610 0.380 1.0
O O35 1 0.011 0.390 0.880 1.0
[/CIF]
. | [] | null |
|
The structure described by K3TmF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent F(2) atoms. Tm(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent K(1) and one Tm(1) atom. In the second F site, F(2) is bonded in a linear geometry to one K(2) and one Tm(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3TmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.763
_cell_length_b 6.763
_cell_length_c 6.763
_cell_angle_alpha 94.858
_cell_angle_beta 117.236
_cell_angle_gamma 117.236
_symmetry_Int_Tables_number 1
_cell_volume 226.972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.500 0.750 0.250 1.0
K K1 1 0.500 0.250 0.750 1.0
K K2 1 0.000 0.500 0.500 1.0
Tm Tm3 1 0.000 0.000 0.000 1.0
F F4 1 0.696 0.000 0.696 1.0
F F5 1 0.304 0.000 0.304 1.0
F F6 1 0.696 0.696 0.000 1.0
F F7 1 0.304 0.304 0.000 1.0
F F8 1 0.000 0.236 0.236 1.0
F F9 1 0.000 0.764 0.764 1.0
[/CIF]
. | The structure described by K3TmF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent F(2) atoms. Tm(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent K(1) and one Tm(1) atom. In the second F site, F(2) is bonded in a linear geometry to one K(2) and one Tm(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3TmF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.763
_cell_length_b 6.763
_cell_length_c 6.763
_cell_angle_alpha 94.858
_cell_angle_beta 117.236
_cell_angle_gamma 117.236
_symmetry_Int_Tables_number 1
_cell_volume 226.972
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.500 0.750 0.250 1.0
K K1 1 0.500 0.250 0.750 1.0
K K2 1 0.000 0.500 0.500 1.0
Tm Tm3 1 0.000 0.000 0.000 1.0
F F4 1 0.696 0.000 0.696 1.0
F F5 1 0.304 0.000 0.304 1.0
F F6 1 0.696 0.696 0.000 1.0
F F7 1 0.304 0.304 0.000 1.0
F F8 1 0.000 0.236 0.236 1.0
F F9 1 0.000 0.764 0.764 1.0
[/CIF]
. | [] | null |
|
The compound described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Li site, Li(4) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Co site, Co(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(5), and one Co(3) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.893
_cell_length_b 5.185
_cell_length_c 19.381
_cell_angle_alpha 83.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 288.920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.126 0.128 1.0
Li Li1 1 0.500 0.377 0.378 1.0
Li Li2 1 0.500 0.623 0.622 1.0
Li Li3 1 0.500 0.874 0.872 1.0
Li Li4 1 0.000 0.627 0.128 1.0
Li Li5 1 0.000 0.877 0.379 1.0
Li Li6 1 0.000 0.123 0.621 1.0
Li Li7 1 0.000 0.373 0.872 1.0
Li Li8 1 0.000 0.500 0.500 1.0
Mn Mn9 1 0.000 0.000 0.000 1.0
Mn Mn10 1 0.500 0.500 0.000 1.0
Co Co11 1 0.000 0.251 0.251 1.0
Co Co12 1 0.000 0.749 0.749 1.0
Co Co13 1 0.500 0.751 0.251 1.0
Co Co14 1 0.500 0.000 0.500 1.0
Co Co15 1 0.500 0.249 0.749 1.0
O O16 1 0.500 0.843 0.059 1.0
O O17 1 0.500 0.065 0.308 1.0
O O18 1 0.500 0.264 0.553 1.0
O O19 1 0.500 0.562 0.808 1.0
O O20 1 0.000 0.341 0.059 1.0
O O21 1 0.000 0.566 0.309 1.0
O O22 1 0.000 0.832 0.555 1.0
O O23 1 0.000 0.067 0.807 1.0
O O24 1 0.500 0.438 0.192 1.0
O O25 1 0.500 0.736 0.447 1.0
O O26 1 0.500 0.935 0.692 1.0
O O27 1 0.500 0.157 0.941 1.0
O O28 1 0.000 0.933 0.193 1.0
O O29 1 0.000 0.168 0.445 1.0
O O30 1 0.000 0.434 0.691 1.0
O O31 1 0.000 0.659 0.941 1.0
[/CIF]
. | The compound described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Li site, Li(4) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fifth Li site, Li(5) is bonded to two equivalent O(7) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(5) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the second Co site, Co(2) is bonded to one O(2), one O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with six equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(4), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(4)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(4)Li3Co3 octahedra, an edgeedge with one O(3)Li5Co octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), two equivalent Li(5), and one Co(3) atom to form distorted OLi5Co octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(3)Li5Co octahedra, an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with three equivalent O(3)Li5Co octahedra, and edges with six equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(3), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(2)Li3Co3 octahedra, corners with three equivalent O(1)Li3Mn3 octahedra, an edgeedge with one O(2)Li3Co3 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(8)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with six equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(6)Li3Co3 octahedra, edges with two equivalent O(3)Li5Co octahedra, and edges with four equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the seventh O site, O(7) is bonded to one Li(4), one Li(5), two equivalent Li(2), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with six equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(3), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(6)Li3Co3 octahedra, corners with three equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(6)Li3Co3 octahedra, an edgeedge with one O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Co3 octahedra, edges with two equivalent O(8)Li3Co3 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(4)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.893
_cell_length_b 5.185
_cell_length_c 19.381
_cell_angle_alpha 83.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 288.920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.126 0.128 1.0
Li Li1 1 0.500 0.377 0.378 1.0
Li Li2 1 0.500 0.623 0.622 1.0
Li Li3 1 0.500 0.874 0.872 1.0
Li Li4 1 0.000 0.627 0.128 1.0
Li Li5 1 0.000 0.877 0.379 1.0
Li Li6 1 0.000 0.123 0.621 1.0
Li Li7 1 0.000 0.373 0.872 1.0
Li Li8 1 0.000 0.500 0.500 1.0
Mn Mn9 1 0.000 0.000 0.000 1.0
Mn Mn10 1 0.500 0.500 0.000 1.0
Co Co11 1 0.000 0.251 0.251 1.0
Co Co12 1 0.000 0.749 0.749 1.0
Co Co13 1 0.500 0.751 0.251 1.0
Co Co14 1 0.500 0.000 0.500 1.0
Co Co15 1 0.500 0.249 0.749 1.0
O O16 1 0.500 0.843 0.059 1.0
O O17 1 0.500 0.065 0.308 1.0
O O18 1 0.500 0.264 0.553 1.0
O O19 1 0.500 0.562 0.808 1.0
O O20 1 0.000 0.341 0.059 1.0
O O21 1 0.000 0.566 0.309 1.0
O O22 1 0.000 0.832 0.555 1.0
O O23 1 0.000 0.067 0.807 1.0
O O24 1 0.500 0.438 0.192 1.0
O O25 1 0.500 0.736 0.447 1.0
O O26 1 0.500 0.935 0.692 1.0
O O27 1 0.500 0.157 0.941 1.0
O O28 1 0.000 0.933 0.193 1.0
O O29 1 0.000 0.168 0.445 1.0
O O30 1 0.000 0.434 0.691 1.0
O O31 1 0.000 0.659 0.941 1.0
[/CIF]
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The material structure described by Mg6FeSn crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with ten equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Sn(1)Mg10Fe2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with six equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.956
_cell_length_b 6.228
_cell_length_c 6.249
_cell_angle_alpha 119.892
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 167.216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.500 0.167 0.333 1.0
Mg Mg1 1 0.500 0.665 0.833 1.0
Mg Mg2 1 0.500 0.167 0.833 1.0
Mg Mg3 1 0.000 0.849 0.171 1.0
Mg Mg4 1 1.000 0.322 0.171 1.0
Mg Mg5 1 0.000 0.326 0.653 1.0
Mg Mg6 1 0.000 0.836 0.671 1.0
Sn Sn7 1 0.500 0.668 0.335 1.0
[/CIF]
. | The material structure described by Mg6FeSn crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with ten equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Fe(1), and two equivalent Sn(1) atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with ten Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with two equivalent Mg(2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; edges with four equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Sn(1)Mg10Fe2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms. Fe(1) is bonded to two equivalent Mg(3); four equivalent Mg(1); four Mg(2,2); and two equivalent Sn(1) atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with six equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Sn(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; and faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Sn2 cuboctahedra; corners with six equivalent Sn(1)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with two equivalent Fe(1)Mg10Sn2 cuboctahedra; edges with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; edges with eight Mg(2,2)Mg8Fe2Sn2 cuboctahedra; faces with two equivalent Fe(1)Mg10Sn2 cuboctahedra; faces with two equivalent Sn(1)Mg10Fe2 cuboctahedra; faces with four equivalent Mg(1)Mg8Fe2Sn2 cuboctahedra; faces with four Mg(2,2)Mg8Fe2Sn2 cuboctahedra; and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.956
_cell_length_b 6.228
_cell_length_c 6.249
_cell_angle_alpha 119.892
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 167.216
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.500 0.167 0.333 1.0
Mg Mg1 1 0.500 0.665 0.833 1.0
Mg Mg2 1 0.500 0.167 0.833 1.0
Mg Mg3 1 0.000 0.849 0.171 1.0
Mg Mg4 1 1.000 0.322 0.171 1.0
Mg Mg5 1 0.000 0.326 0.653 1.0
Mg Mg6 1 0.000 0.836 0.671 1.0
Sn Sn7 1 0.500 0.668 0.335 1.0
[/CIF]
. | [] | null |
|
The structure described by MgCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.481
_cell_length_b 5.481
_cell_length_c 5.481
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 116.458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.750 0.750 0.750 1.0
Ce Ce1 1 0.250 0.250 0.250 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Pb Pb3 1 0.000 0.000 0.000 1.0
[/CIF]
. | The structure described by MgCe2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(1) and four equivalent Pb(1) atoms. Pb(1) is bonded in a body-centered cubic geometry to eight equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.481
_cell_length_b 5.481
_cell_length_c 5.481
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 116.458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.750 0.750 0.750 1.0
Ce Ce1 1 0.250 0.250 0.250 1.0
Mg Mg2 1 0.500 0.500 0.500 1.0
Pb Pb3 1 0.000 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The structure described by NdAgGa3 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ag(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Ag(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_NdGa3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.134
_cell_length_b 6.134
_cell_length_c 6.134
_cell_angle_alpha 137.357
_cell_angle_beta 137.357
_cell_angle_gamma 61.889
_symmetry_Int_Tables_number 1
_cell_volume 104.665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.998 0.998 0.000 1.0
Ga Ga1 1 0.383 0.383 0.000 1.0
Ga Ga2 1 0.749 0.249 0.500 1.0
Ga Ga3 1 0.249 0.749 0.500 1.0
Ag Ag4 1 0.622 0.622 0.000 1.0
[/CIF]
. | The structure described by NdAgGa3 crystallizes in the tetragonal I4mm space group. Nd(1) is bonded in a 16-coordinate geometry to four equivalent Ag(1), four equivalent Ga(1), and eight equivalent Ga(2) atoms. Ag(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Ag(1), and four equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Ag(1), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_NdGa3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.134
_cell_length_b 6.134
_cell_length_c 6.134
_cell_angle_alpha 137.357
_cell_angle_beta 137.357
_cell_angle_gamma 61.889
_symmetry_Int_Tables_number 1
_cell_volume 104.665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.998 0.998 0.000 1.0
Ga Ga1 1 0.383 0.383 0.000 1.0
Ga Ga2 1 0.749 0.249 0.500 1.0
Ga Ga3 1 0.249 0.749 0.500 1.0
Ag Ag4 1 0.622 0.622 0.000 1.0
[/CIF]
. | [] | null |
|
The material described by Mg5Ce crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with nine equivalent Ce(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra. Ce(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ce3Mg9 cuboctahedra. is represented by the CIF file [CIF]
data_CeMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.798
_cell_length_b 5.798
_cell_length_c 5.352
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 155.842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.000 0.000 0.500 1.0
Mg Mg1 1 0.648 0.000 0.000 1.0
Mg Mg2 1 0.352 0.352 0.000 1.0
Mg Mg3 1 0.000 0.648 0.000 1.0
Mg Mg4 1 0.667 0.333 0.500 1.0
Mg Mg5 1 0.333 0.667 0.500 1.0
[/CIF]
. | The material described by Mg5Ce crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ce(1) atoms to form MgCe3Mg9 cuboctahedra that share corners with nine equivalent Mg(2)Ce3Mg9 cuboctahedra, corners with nine equivalent Ce(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Ce3Mg9 cuboctahedra, faces with three equivalent Ce(1)Mg12 cuboctahedra, and faces with five equivalent Mg(2)Ce3Mg9 cuboctahedra. Ce(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form CeMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Ce3Mg9 cuboctahedra, edges with six equivalent Ce(1)Mg12 cuboctahedra, faces with two equivalent Ce(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Ce3Mg9 cuboctahedra. is represented by the CIF file [CIF]
data_CeMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.798
_cell_length_b 5.798
_cell_length_c 5.352
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 155.842
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.000 0.000 0.500 1.0
Mg Mg1 1 0.648 0.000 0.000 1.0
Mg Mg2 1 0.352 0.352 0.000 1.0
Mg Mg3 1 0.000 0.648 0.000 1.0
Mg Mg4 1 0.667 0.333 0.500 1.0
Mg Mg5 1 0.333 0.667 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Ge(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), two equivalent Ge(3), and three equivalent Ge(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted corner-sharing TiGe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), two equivalent Ti(2), four equivalent Ti(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Tb(1), one Ti(2), and three equivalent Ti(1) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Ti(1), two equivalent Ti(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_Tb2Ti3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.007
_cell_length_b 7.181
_cell_length_c 13.484
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 678.466
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.004 0.174 0.403 1.0
Tb Tb1 1 0.504 0.326 0.097 1.0
Tb Tb2 1 0.496 0.674 0.597 1.0
Tb Tb3 1 0.996 0.826 0.903 1.0
Tb Tb4 1 0.996 0.826 0.597 1.0
Tb Tb5 1 0.496 0.674 0.903 1.0
Tb Tb6 1 0.504 0.326 0.403 1.0
Tb Tb7 1 0.004 0.174 0.097 1.0
Ti Ti8 1 0.342 0.830 0.127 1.0
Ti Ti9 1 0.842 0.670 0.373 1.0
Ti Ti10 1 0.658 0.170 0.627 1.0
Ti Ti11 1 0.158 0.330 0.873 1.0
Ti Ti12 1 0.158 0.330 0.627 1.0
Ti Ti13 1 0.658 0.170 0.873 1.0
Ti Ti14 1 0.330 0.011 0.750 1.0
Ti Ti15 1 0.842 0.670 0.127 1.0
Ti Ti16 1 0.670 0.989 0.250 1.0
Ti Ti17 1 0.170 0.511 0.250 1.0
Ti Ti18 1 0.830 0.489 0.750 1.0
Ti Ti19 1 0.342 0.830 0.373 1.0
Ge Ge20 1 0.325 0.044 0.542 1.0
Ge Ge21 1 0.825 0.456 0.958 1.0
Ge Ge22 1 0.675 0.956 0.042 1.0
Ge Ge23 1 0.175 0.544 0.458 1.0
Ge Ge24 1 0.175 0.544 0.042 1.0
Ge Ge25 1 0.675 0.956 0.458 1.0
Ge Ge26 1 0.825 0.456 0.542 1.0
Ge Ge27 1 0.325 0.044 0.958 1.0
Ge Ge28 1 0.810 0.371 0.250 1.0
Ge Ge29 1 0.310 0.129 0.250 1.0
Ge Ge30 1 0.690 0.871 0.750 1.0
Ge Ge31 1 0.190 0.629 0.750 1.0
Ge Ge32 1 0.040 0.868 0.250 1.0
Ge Ge33 1 0.540 0.632 0.250 1.0
Ge Ge34 1 0.460 0.368 0.750 1.0
Ge Ge35 1 0.960 0.132 0.750 1.0
[/CIF]
. | The material structure described by Tb2Ti3Ge4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Ge(3), two equivalent Ge(2), and four equivalent Ge(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Ge(2), two equivalent Ge(3), and three equivalent Ge(1) atoms. In the second Ti site, Ti(2) is bonded to two equivalent Ge(1), two equivalent Ge(2), and two equivalent Ge(3) atoms to form distorted corner-sharing TiGe6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are three inequivalent Ge sites. In the first Ge site, Ge(3) is bonded in a 9-coordinate geometry to two equivalent Tb(1), two equivalent Ti(2), four equivalent Ti(1), and one Ge(2) atom. In the second Ge site, Ge(1) is bonded in a 8-coordinate geometry to four equivalent Tb(1), one Ti(2), and three equivalent Ti(1) atoms. In the third Ge site, Ge(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Ti(1), two equivalent Ti(2), and one Ge(3) atom. is represented by the CIF file [CIF]
data_Tb2Ti3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.007
_cell_length_b 7.181
_cell_length_c 13.484
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 678.466
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.004 0.174 0.403 1.0
Tb Tb1 1 0.504 0.326 0.097 1.0
Tb Tb2 1 0.496 0.674 0.597 1.0
Tb Tb3 1 0.996 0.826 0.903 1.0
Tb Tb4 1 0.996 0.826 0.597 1.0
Tb Tb5 1 0.496 0.674 0.903 1.0
Tb Tb6 1 0.504 0.326 0.403 1.0
Tb Tb7 1 0.004 0.174 0.097 1.0
Ti Ti8 1 0.342 0.830 0.127 1.0
Ti Ti9 1 0.842 0.670 0.373 1.0
Ti Ti10 1 0.658 0.170 0.627 1.0
Ti Ti11 1 0.158 0.330 0.873 1.0
Ti Ti12 1 0.158 0.330 0.627 1.0
Ti Ti13 1 0.658 0.170 0.873 1.0
Ti Ti14 1 0.330 0.011 0.750 1.0
Ti Ti15 1 0.842 0.670 0.127 1.0
Ti Ti16 1 0.670 0.989 0.250 1.0
Ti Ti17 1 0.170 0.511 0.250 1.0
Ti Ti18 1 0.830 0.489 0.750 1.0
Ti Ti19 1 0.342 0.830 0.373 1.0
Ge Ge20 1 0.325 0.044 0.542 1.0
Ge Ge21 1 0.825 0.456 0.958 1.0
Ge Ge22 1 0.675 0.956 0.042 1.0
Ge Ge23 1 0.175 0.544 0.458 1.0
Ge Ge24 1 0.175 0.544 0.042 1.0
Ge Ge25 1 0.675 0.956 0.458 1.0
Ge Ge26 1 0.825 0.456 0.542 1.0
Ge Ge27 1 0.325 0.044 0.958 1.0
Ge Ge28 1 0.810 0.371 0.250 1.0
Ge Ge29 1 0.310 0.129 0.250 1.0
Ge Ge30 1 0.690 0.871 0.750 1.0
Ge Ge31 1 0.190 0.629 0.750 1.0
Ge Ge32 1 0.040 0.868 0.250 1.0
Ge Ge33 1 0.540 0.632 0.250 1.0
Ge Ge34 1 0.460 0.368 0.750 1.0
Ge Ge35 1 0.960 0.132 0.750 1.0
[/CIF]
. | [] | null |
|
The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Rb3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.647
_cell_length_b 6.647
_cell_length_c 6.647
_cell_angle_alpha 120.851
_cell_angle_beta 120.851
_cell_angle_gamma 88.532
_symmetry_Int_Tables_number 1
_cell_volume 204.882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.750 0.250 0.500 1.0
Rb Rb1 1 0.250 0.750 0.500 1.0
Rb Rb2 1 0.500 0.500 0.000 1.0
Fe Fe3 1 0.000 0.000 0.000 1.0
F F4 1 0.000 0.296 0.296 1.0
F F5 1 0.000 0.704 0.704 1.0
F F6 1 0.296 0.000 0.296 1.0
F F7 1 0.704 0.000 0.704 1.0
F F8 1 0.214 0.214 0.000 1.0
F F9 1 0.786 0.786 0.000 1.0
[/CIF]
. | The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Rb3FeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.647
_cell_length_b 6.647
_cell_length_c 6.647
_cell_angle_alpha 120.851
_cell_angle_beta 120.851
_cell_angle_gamma 88.532
_symmetry_Int_Tables_number 1
_cell_volume 204.882
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.750 0.250 0.500 1.0
Rb Rb1 1 0.250 0.750 0.500 1.0
Rb Rb2 1 0.500 0.500 0.000 1.0
Fe Fe3 1 0.000 0.000 0.000 1.0
F F4 1 0.000 0.296 0.296 1.0
F F5 1 0.000 0.704 0.704 1.0
F F6 1 0.296 0.000 0.296 1.0
F F7 1 0.704 0.000 0.704 1.0
F F8 1 0.214 0.214 0.000 1.0
F F9 1 0.786 0.786 0.000 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by RhZrSn crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Sn(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Sn(1) atoms. In the second Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1), two equivalent Rh(1), and two equivalent Rh(2) atoms. is represented by the CIF file [CIF]
data_ZrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.346
_cell_length_b 7.346
_cell_length_c 3.672
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 171.630
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.398 0.398 0.500 1.0
Zr Zr1 1 0.602 0.000 0.500 1.0
Zr Zr2 1 0.000 0.602 0.500 1.0
Sn Sn3 1 0.733 0.733 0.000 1.0
Sn Sn4 1 0.267 0.000 0.000 1.0
Sn Sn5 1 0.000 0.267 0.000 1.0
Rh Rh6 1 0.667 0.333 0.000 1.0
Rh Rh7 1 0.333 0.667 0.000 1.0
Rh Rh8 1 0.000 0.000 0.500 1.0
[/CIF]
. | The crystal structure described by RhZrSn crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 11-coordinate geometry to one Rh(2), four equivalent Rh(1), and six equivalent Sn(1) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Sn(1) atoms. In the second Rh site, Rh(1) is bonded in a 9-coordinate geometry to six equivalent Zr(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1), two equivalent Rh(1), and two equivalent Rh(2) atoms. is represented by the CIF file [CIF]
data_ZrSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.346
_cell_length_b 7.346
_cell_length_c 3.672
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 171.630
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.398 0.398 0.500 1.0
Zr Zr1 1 0.602 0.000 0.500 1.0
Zr Zr2 1 0.000 0.602 0.500 1.0
Sn Sn3 1 0.733 0.733 0.000 1.0
Sn Sn4 1 0.267 0.000 0.000 1.0
Sn Sn5 1 0.000 0.267 0.000 1.0
Rh Rh6 1 0.667 0.333 0.000 1.0
Rh Rh7 1 0.333 0.667 0.000 1.0
Rh Rh8 1 0.000 0.000 0.500 1.0
[/CIF]
. | [] | null |
|
The material described by CsLu4F13 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one F(17), one F(18), two equivalent F(10), and two equivalent F(9) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one F(18), one F(19), two equivalent F(10), and two equivalent F(11) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one F(19), one F(20), two equivalent F(11), and two equivalent F(12) atoms. There are eight inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one F(10), one F(13), one F(18), one F(2), one F(21), one F(22), and one F(6) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the second Lu site, Lu(2) is bonded to one F(11), one F(14), one F(19), one F(22), one F(23), one F(3), and one F(7) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the third Lu site, Lu(3) is bonded to one F(12), one F(15), one F(20), one F(23), one F(24), one F(4), and one F(8) atom to form distorted LuF7 pentagonal bipyramids that share a cornercorner with one Lu(2)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(7)F6 pentagonal pyramid, an edgeedge with one Lu(3)F7 pentagonal bipyramid, and an edgeedge with one Lu(7)F6 pentagonal pyramid. In the fourth Lu site, Lu(4) is bonded to one F(1), one F(16), one F(17), one F(21), one F(24), one F(5), and one F(9) atom to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(1)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(8)F6 pentagonal pyramid, an edgeedge with one Lu(4)F7 pentagonal bipyramid, and an edgeedge with one Lu(8)F6 pentagonal pyramid. In the fifth Lu site, Lu(5) is bonded to one F(2), one F(25), one F(26), two equivalent F(10), and two equivalent F(6) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(6)F7 pentagonal bipyramid, corners with two equivalent Lu(1)F7 pentagonal bipyramids, a cornercorner with one Lu(8)F6 pentagonal pyramid, and edges with two equivalent Lu(1)F7 pentagonal bipyramids. In the sixth Lu site, Lu(6) is bonded to one F(26), one F(27), one F(3), two equivalent F(11), and two equivalent F(7) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(5)F7 pentagonal bipyramid, corners with two equivalent Lu(2)F7 pentagonal bipyramids, a cornercorner with one Lu(7)F6 pentagonal pyramid, and edges with two equivalent Lu(2)F7 pentagonal bipyramids. In the seventh Lu site, Lu(7) is bonded to one F(27), one F(4), two equivalent F(12), and two equivalent F(8) atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. In the eighth Lu site, Lu(8) is bonded to one F(1), one F(25), two equivalent F(5), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are twenty-seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Lu(8) and two equivalent Lu(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Lu(5) and two equivalent Lu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Lu(6) and two equivalent Lu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Lu(7) and two equivalent Lu(3) atoms. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Lu(4) and one Lu(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Lu(1) and one Lu(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Lu(2) and one Lu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Lu(3) and one Lu(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Lu(4), and one Lu(8) atom. In the tenth F site, F(10) is bonded to one Cs(1), one Cs(2), one Lu(1), and one Lu(5) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the eleventh F site, F(11) is bonded to one Cs(2), one Cs(3), one Lu(2), and one Lu(6) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Cs(3), one Lu(3), and one Lu(7) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to two equivalent Lu(1) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to two equivalent Lu(2) atoms. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to two equivalent Lu(3) atoms. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to two equivalent Lu(4) atoms. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Cs(1) and two equivalent Lu(4) atoms. In the eighteenth F site, F(18) is bonded to one Cs(1), one Cs(2), and two equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the nineteenth F site, F(19) is bonded to one Cs(2), one Cs(3), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Cs(3) and two equivalent Lu(3) atoms. In the twenty-first F site, F(21) is bonded in a linear geometry to one Lu(1) and one Lu(4) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Lu(1) and one Lu(2) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Lu(2) and one Lu(3) atom. In the twenty-fourth F site, F(24) is bonded in a linear geometry to one Lu(3) and one Lu(4) atom. In the twenty-fifth F site, F(25) is bonded in a linear geometry to one Lu(5) and one Lu(8) atom. In the twenty-sixth F site, F(26) is bonded in a linear geometry to one Lu(5) and one Lu(6) atom. In the twenty-seventh F site, F(27) is bonded in a linear geometry to one Lu(6) and one Lu(7) atom. is represented by the CIF file [CIF]
data_CsLu4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.987
_cell_length_b 7.987
_cell_length_c 17.261
_cell_angle_alpha 89.619
_cell_angle_beta 89.619
_cell_angle_gamma 60.193
_symmetry_Int_Tables_number 1
_cell_volume 955.354
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.501 0.501 0.116 1.0
Cs Cs1 1 0.500 0.500 0.375 1.0
Cs Cs2 1 0.500 0.500 0.633 1.0
Lu Lu3 1 0.014 0.486 0.254 1.0
Lu Lu4 1 0.014 0.485 0.505 1.0
Lu Lu5 1 0.012 0.484 0.757 1.0
Lu Lu6 1 0.016 0.487 0.004 1.0
Lu Lu7 1 0.486 0.014 0.254 1.0
Lu Lu8 1 0.485 0.014 0.505 1.0
Lu Lu9 1 0.484 0.012 0.757 1.0
Lu Lu10 1 0.487 0.016 0.004 1.0
Lu Lu11 1 0.014 0.014 0.258 1.0
Lu Lu12 1 0.014 0.014 0.502 1.0
Lu Lu13 1 0.015 0.015 0.744 1.0
Lu Lu14 1 0.016 0.016 0.016 1.0
F F15 1 0.173 0.173 0.034 1.0
F F16 1 0.171 0.171 0.278 1.0
F F17 1 0.171 0.171 0.528 1.0
F F18 1 0.159 0.159 0.798 1.0
F F19 1 0.065 0.729 0.004 1.0
F F20 1 0.069 0.723 0.258 1.0
F F21 1 0.069 0.723 0.506 1.0
F F22 1 0.067 0.727 0.760 1.0
F F23 1 0.729 0.065 0.004 1.0
F F24 1 0.723 0.069 0.258 1.0
F F25 1 0.723 0.069 0.506 1.0
F F26 1 0.727 0.067 0.760 1.0
F F27 1 0.847 0.326 0.992 1.0
F F28 1 0.836 0.338 0.246 1.0
F F29 1 0.835 0.338 0.495 1.0
F F30 1 0.849 0.330 0.735 1.0
F F31 1 0.326 0.847 0.992 1.0
F F32 1 0.338 0.836 0.246 1.0
F F33 1 0.338 0.835 0.495 1.0
F F34 1 0.330 0.849 0.735 1.0
F F35 1 0.722 0.722 0.256 1.0
F F36 1 0.722 0.722 0.505 1.0
F F37 1 0.722 0.722 0.752 1.0
F F38 1 0.721 0.721 0.011 1.0
F F39 1 0.339 0.339 0.998 1.0
F F40 1 0.340 0.340 0.245 1.0
F F41 1 0.339 0.339 0.496 1.0
F F42 1 0.326 0.326 0.739 1.0
F F43 1 0.016 0.491 0.130 1.0
F F44 1 0.017 0.488 0.380 1.0
F F45 1 0.016 0.490 0.630 1.0
F F46 1 0.011 0.495 0.880 1.0
F F47 1 0.491 0.016 0.130 1.0
F F48 1 0.488 0.017 0.380 1.0
F F49 1 0.490 0.016 0.630 1.0
F F50 1 0.495 0.011 0.880 1.0
F F51 1 0.012 0.012 0.134 1.0
F F52 1 0.013 0.013 0.380 1.0
F F53 1 0.011 0.011 0.626 1.0
[/CIF]
. | The material described by CsLu4F13 crystallizes in the monoclinic Cm space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one F(17), one F(18), two equivalent F(10), and two equivalent F(9) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one F(18), one F(19), two equivalent F(10), and two equivalent F(11) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one F(19), one F(20), two equivalent F(11), and two equivalent F(12) atoms. There are eight inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one F(10), one F(13), one F(18), one F(2), one F(21), one F(22), and one F(6) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the second Lu site, Lu(2) is bonded to one F(11), one F(14), one F(19), one F(22), one F(23), one F(3), and one F(7) atom to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. In the third Lu site, Lu(3) is bonded to one F(12), one F(15), one F(20), one F(23), one F(24), one F(4), and one F(8) atom to form distorted LuF7 pentagonal bipyramids that share a cornercorner with one Lu(2)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(7)F6 pentagonal pyramid, an edgeedge with one Lu(3)F7 pentagonal bipyramid, and an edgeedge with one Lu(7)F6 pentagonal pyramid. In the fourth Lu site, Lu(4) is bonded to one F(1), one F(16), one F(17), one F(21), one F(24), one F(5), and one F(9) atom to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(1)F7 pentagonal bipyramid, a cornercorner with one Lu(3)F7 pentagonal bipyramid, a cornercorner with one Lu(4)F7 pentagonal bipyramid, a cornercorner with one Lu(8)F6 pentagonal pyramid, an edgeedge with one Lu(4)F7 pentagonal bipyramid, and an edgeedge with one Lu(8)F6 pentagonal pyramid. In the fifth Lu site, Lu(5) is bonded to one F(2), one F(25), one F(26), two equivalent F(10), and two equivalent F(6) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(6)F7 pentagonal bipyramid, corners with two equivalent Lu(1)F7 pentagonal bipyramids, a cornercorner with one Lu(8)F6 pentagonal pyramid, and edges with two equivalent Lu(1)F7 pentagonal bipyramids. In the sixth Lu site, Lu(6) is bonded to one F(26), one F(27), one F(3), two equivalent F(11), and two equivalent F(7) atoms to form LuF7 pentagonal bipyramids that share a cornercorner with one Lu(5)F7 pentagonal bipyramid, corners with two equivalent Lu(2)F7 pentagonal bipyramids, a cornercorner with one Lu(7)F6 pentagonal pyramid, and edges with two equivalent Lu(2)F7 pentagonal bipyramids. In the seventh Lu site, Lu(7) is bonded to one F(27), one F(4), two equivalent F(12), and two equivalent F(8) atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. In the eighth Lu site, Lu(8) is bonded to one F(1), one F(25), two equivalent F(5), and two equivalent F(9) atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are twenty-seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Lu(8) and two equivalent Lu(4) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Lu(5) and two equivalent Lu(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Lu(6) and two equivalent Lu(2) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Lu(7) and two equivalent Lu(3) atoms. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Lu(4) and one Lu(8) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Lu(1) and one Lu(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Lu(2) and one Lu(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Lu(3) and one Lu(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one Lu(4), and one Lu(8) atom. In the tenth F site, F(10) is bonded to one Cs(1), one Cs(2), one Lu(1), and one Lu(5) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the eleventh F site, F(11) is bonded to one Cs(2), one Cs(3), one Lu(2), and one Lu(6) atom to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Cs(3), one Lu(3), and one Lu(7) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to two equivalent Lu(1) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to two equivalent Lu(2) atoms. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to two equivalent Lu(3) atoms. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to two equivalent Lu(4) atoms. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Cs(1) and two equivalent Lu(4) atoms. In the eighteenth F site, F(18) is bonded to one Cs(1), one Cs(2), and two equivalent Lu(1) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the nineteenth F site, F(19) is bonded to one Cs(2), one Cs(3), and two equivalent Lu(2) atoms to form a mixture of distorted corner and edge-sharing FCs2Lu2 tetrahedra. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Cs(3) and two equivalent Lu(3) atoms. In the twenty-first F site, F(21) is bonded in a linear geometry to one Lu(1) and one Lu(4) atom. In the twenty-second F site, F(22) is bonded in a linear geometry to one Lu(1) and one Lu(2) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Lu(2) and one Lu(3) atom. In the twenty-fourth F site, F(24) is bonded in a linear geometry to one Lu(3) and one Lu(4) atom. In the twenty-fifth F site, F(25) is bonded in a linear geometry to one Lu(5) and one Lu(8) atom. In the twenty-sixth F site, F(26) is bonded in a linear geometry to one Lu(5) and one Lu(6) atom. In the twenty-seventh F site, F(27) is bonded in a linear geometry to one Lu(6) and one Lu(7) atom. is represented by the CIF file [CIF]
data_CsLu4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.987
_cell_length_b 7.987
_cell_length_c 17.261
_cell_angle_alpha 89.619
_cell_angle_beta 89.619
_cell_angle_gamma 60.193
_symmetry_Int_Tables_number 1
_cell_volume 955.354
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.501 0.501 0.116 1.0
Cs Cs1 1 0.500 0.500 0.375 1.0
Cs Cs2 1 0.500 0.500 0.633 1.0
Lu Lu3 1 0.014 0.486 0.254 1.0
Lu Lu4 1 0.014 0.485 0.505 1.0
Lu Lu5 1 0.012 0.484 0.757 1.0
Lu Lu6 1 0.016 0.487 0.004 1.0
Lu Lu7 1 0.486 0.014 0.254 1.0
Lu Lu8 1 0.485 0.014 0.505 1.0
Lu Lu9 1 0.484 0.012 0.757 1.0
Lu Lu10 1 0.487 0.016 0.004 1.0
Lu Lu11 1 0.014 0.014 0.258 1.0
Lu Lu12 1 0.014 0.014 0.502 1.0
Lu Lu13 1 0.015 0.015 0.744 1.0
Lu Lu14 1 0.016 0.016 0.016 1.0
F F15 1 0.173 0.173 0.034 1.0
F F16 1 0.171 0.171 0.278 1.0
F F17 1 0.171 0.171 0.528 1.0
F F18 1 0.159 0.159 0.798 1.0
F F19 1 0.065 0.729 0.004 1.0
F F20 1 0.069 0.723 0.258 1.0
F F21 1 0.069 0.723 0.506 1.0
F F22 1 0.067 0.727 0.760 1.0
F F23 1 0.729 0.065 0.004 1.0
F F24 1 0.723 0.069 0.258 1.0
F F25 1 0.723 0.069 0.506 1.0
F F26 1 0.727 0.067 0.760 1.0
F F27 1 0.847 0.326 0.992 1.0
F F28 1 0.836 0.338 0.246 1.0
F F29 1 0.835 0.338 0.495 1.0
F F30 1 0.849 0.330 0.735 1.0
F F31 1 0.326 0.847 0.992 1.0
F F32 1 0.338 0.836 0.246 1.0
F F33 1 0.338 0.835 0.495 1.0
F F34 1 0.330 0.849 0.735 1.0
F F35 1 0.722 0.722 0.256 1.0
F F36 1 0.722 0.722 0.505 1.0
F F37 1 0.722 0.722 0.752 1.0
F F38 1 0.721 0.721 0.011 1.0
F F39 1 0.339 0.339 0.998 1.0
F F40 1 0.340 0.340 0.245 1.0
F F41 1 0.339 0.339 0.496 1.0
F F42 1 0.326 0.326 0.739 1.0
F F43 1 0.016 0.491 0.130 1.0
F F44 1 0.017 0.488 0.380 1.0
F F45 1 0.016 0.490 0.630 1.0
F F46 1 0.011 0.495 0.880 1.0
F F47 1 0.491 0.016 0.130 1.0
F F48 1 0.488 0.017 0.380 1.0
F F49 1 0.490 0.016 0.630 1.0
F F50 1 0.495 0.011 0.880 1.0
F F51 1 0.012 0.012 0.134 1.0
F F52 1 0.013 0.013 0.380 1.0
F F53 1 0.011 0.011 0.626 1.0
[/CIF]
. | [] | null |
|
The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_La2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.512
_cell_length_b 5.676
_cell_length_c 6.802
_cell_angle_alpha 90.000
_cell_angle_beta 66.100
_cell_angle_gamma 90.001
_symmetry_Int_Tables_number 1
_cell_volume 194.573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.637 0.985 0.726 1.0
La La1 1 0.363 0.015 0.274 1.0
La La2 1 0.137 0.515 0.726 1.0
La La3 1 0.863 0.485 0.274 1.0
Ni Ni4 1 0.499 0.500 0.001 1.0
Ni Ni5 1 0.000 1.000 0.000 1.0
O O6 1 0.234 0.750 0.032 1.0
O O7 1 0.266 0.250 0.968 1.0
O O8 1 0.766 0.250 0.968 1.0
O O9 1 0.734 0.750 0.032 1.0
O O10 1 0.821 0.063 0.359 1.0
O O11 1 0.180 0.937 0.641 1.0
O O12 1 0.321 0.437 0.359 1.0
O O13 1 0.680 0.563 0.641 1.0
[/CIF]
. | The compound described by La2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one La(1), one La(2), one La(3), one La(4), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), one La(3), two equivalent La(4), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(4), two equivalent La(3), and one Ni(1) atom. is represented by the CIF file [CIF]
data_La2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.512
_cell_length_b 5.676
_cell_length_c 6.802
_cell_angle_alpha 90.000
_cell_angle_beta 66.100
_cell_angle_gamma 90.001
_symmetry_Int_Tables_number 1
_cell_volume 194.573
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.637 0.985 0.726 1.0
La La1 1 0.363 0.015 0.274 1.0
La La2 1 0.137 0.515 0.726 1.0
La La3 1 0.863 0.485 0.274 1.0
Ni Ni4 1 0.499 0.500 0.001 1.0
Ni Ni5 1 0.000 1.000 0.000 1.0
O O6 1 0.234 0.750 0.032 1.0
O O7 1 0.266 0.250 0.968 1.0
O O8 1 0.766 0.250 0.968 1.0
O O9 1 0.734 0.750 0.032 1.0
O O10 1 0.821 0.063 0.359 1.0
O O11 1 0.180 0.937 0.641 1.0
O O12 1 0.321 0.437 0.359 1.0
O O13 1 0.680 0.563 0.641 1.0
[/CIF]
. | [] | null |
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The crystal structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), two equivalent Li(4), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with four equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. is represented by the CIF card [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.012
_cell_length_b 5.121
_cell_length_c 11.790
_cell_angle_alpha 90.097
_cell_angle_beta 90.411
_cell_angle_gamma 108.516
_symmetry_Int_Tables_number 1
_cell_volume 286.983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.500 0.000 1.0
Li Li1 1 0.500 0.499 0.129 1.0
Li Li2 1 0.001 0.500 0.255 1.0
Li Li3 1 0.495 0.503 0.386 1.0
Li Li4 1 0.000 0.500 0.500 1.0
Li Li5 1 0.505 0.497 0.614 1.0
Li Li6 1 0.999 0.500 0.745 1.0
Li Li7 1 0.500 0.501 0.871 1.0
Li Li8 1 0.500 0.000 0.500 1.0
Mn Mn9 1 0.999 0.999 0.875 1.0
Mn Mn10 1 0.001 0.001 0.125 1.0
Co Co11 1 0.500 0.000 0.000 1.0
Co Co12 1 0.511 0.008 0.259 1.0
Co Co13 1 0.008 0.991 0.381 1.0
Co Co14 1 0.992 0.009 0.619 1.0
Co Co15 1 0.489 0.992 0.741 1.0
O O16 1 0.251 0.780 0.884 1.0
O O17 1 0.760 0.784 1.000 1.0
O O18 1 0.260 0.788 0.119 1.0
O O19 1 0.765 0.771 0.237 1.0
O O20 1 0.245 0.765 0.367 1.0
O O21 1 0.772 0.761 0.500 1.0
O O22 1 0.255 0.770 0.636 1.0
O O23 1 0.766 0.771 0.761 1.0
O O24 1 0.749 0.220 0.116 1.0
O O25 1 0.234 0.229 0.239 1.0
O O26 1 0.745 0.230 0.364 1.0
O O27 1 0.228 0.239 0.500 1.0
O O28 1 0.755 0.235 0.633 1.0
O O29 1 0.235 0.229 0.763 1.0
O O30 1 0.740 0.212 0.881 1.0
O O31 1 0.240 0.216 0.000 1.0
[/CIF]
. | The crystal structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the fourth Li site, Li(4) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the fifth Li site, Li(5) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Li site, Li(6) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Co site, Co(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, an edgeedge with one Li(6)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, an edgeedge with one O(7)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(3)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with four equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Co(1), and one Co(2) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(5)Li4Co2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with four equivalent O(2)Li3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(7)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), two equivalent Li(4), and two equivalent Co(3) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(8)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(4)Li3MnCo2 octahedra, an edgeedge with one O(8)Li3MnCo2 octahedra, edges with two equivalent O(6)Li4Co2 octahedra, edges with four equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(5), one Li(6), one Co(2), and one Co(3) atom to form OLi4Co2 octahedra that share corners with two equivalent O(3)Li3MnCo2 octahedra, corners with two equivalent O(5)Li4Co2 octahedra, corners with two equivalent O(7)Li4Co2 octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(8)Li3MnCo2 octahedra, edges with three equivalent O(5)Li4Co2 octahedra, and edges with four equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Co(2), and one Co(3) atom to form OLi3MnCo2 octahedra that share corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(4)Li3MnCo2 octahedra, corners with two equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(2)Li3Mn2Co octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(3)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3MnCo2 octahedra, edges with two equivalent O(5)Li4Co2 octahedra, and edges with two equivalent O(7)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. is represented by the CIF card [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.012
_cell_length_b 5.121
_cell_length_c 11.790
_cell_angle_alpha 90.097
_cell_angle_beta 90.411
_cell_angle_gamma 108.516
_symmetry_Int_Tables_number 1
_cell_volume 286.983
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.500 0.000 1.0
Li Li1 1 0.500 0.499 0.129 1.0
Li Li2 1 0.001 0.500 0.255 1.0
Li Li3 1 0.495 0.503 0.386 1.0
Li Li4 1 0.000 0.500 0.500 1.0
Li Li5 1 0.505 0.497 0.614 1.0
Li Li6 1 0.999 0.500 0.745 1.0
Li Li7 1 0.500 0.501 0.871 1.0
Li Li8 1 0.500 0.000 0.500 1.0
Mn Mn9 1 0.999 0.999 0.875 1.0
Mn Mn10 1 0.001 0.001 0.125 1.0
Co Co11 1 0.500 0.000 0.000 1.0
Co Co12 1 0.511 0.008 0.259 1.0
Co Co13 1 0.008 0.991 0.381 1.0
Co Co14 1 0.992 0.009 0.619 1.0
Co Co15 1 0.489 0.992 0.741 1.0
O O16 1 0.251 0.780 0.884 1.0
O O17 1 0.760 0.784 1.000 1.0
O O18 1 0.260 0.788 0.119 1.0
O O19 1 0.765 0.771 0.237 1.0
O O20 1 0.245 0.765 0.367 1.0
O O21 1 0.772 0.761 0.500 1.0
O O22 1 0.255 0.770 0.636 1.0
O O23 1 0.766 0.771 0.761 1.0
O O24 1 0.749 0.220 0.116 1.0
O O25 1 0.234 0.229 0.239 1.0
O O26 1 0.745 0.230 0.364 1.0
O O27 1 0.228 0.239 0.500 1.0
O O28 1 0.755 0.235 0.633 1.0
O O29 1 0.235 0.229 0.763 1.0
O O30 1 0.740 0.212 0.881 1.0
O O31 1 0.240 0.216 0.000 1.0
[/CIF]
. | [] | null |
|
The structure described by Dy4IrIn crystallizes in the cubic F-43m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and three equivalent In(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ir(1) and two equivalent In(1) atoms. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent In(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), and three equivalent Dy(3) atoms. In(1) is bonded in a 12-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), three equivalent Dy(3), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy4InIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.622
_cell_length_b 9.622
_cell_length_c 9.622
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 629.982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.599 0.599 0.599 1.0
Dy Dy1 1 0.599 0.599 0.204 1.0
Dy Dy2 1 0.599 0.204 0.599 1.0
Dy Dy3 1 0.204 0.599 0.599 1.0
Dy Dy4 1 0.059 0.441 0.441 1.0
Dy Dy5 1 0.441 0.059 0.059 1.0
Dy Dy6 1 0.441 0.059 0.441 1.0
Dy Dy7 1 0.059 0.441 0.059 1.0
Dy Dy8 1 0.441 0.441 0.059 1.0
Dy Dy9 1 0.059 0.059 0.441 1.0
Dy Dy10 1 0.190 0.810 0.810 1.0
Dy Dy11 1 0.810 0.190 0.190 1.0
Dy Dy12 1 0.810 0.190 0.810 1.0
Dy Dy13 1 0.190 0.810 0.190 1.0
Dy Dy14 1 0.810 0.810 0.190 1.0
Dy Dy15 1 0.190 0.190 0.810 1.0
In In16 1 0.833 0.833 0.833 1.0
In In17 1 0.833 0.833 0.501 1.0
In In18 1 0.833 0.501 0.833 1.0
In In19 1 0.501 0.833 0.833 1.0
Ir Ir20 1 0.391 0.391 0.391 1.0
Ir Ir21 1 0.391 0.391 0.827 1.0
Ir Ir22 1 0.391 0.827 0.391 1.0
Ir Ir23 1 0.827 0.391 0.391 1.0
[/CIF]
. | The structure described by Dy4IrIn crystallizes in the cubic F-43m space group. There are three inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 3-coordinate geometry to three equivalent Ir(1) and three equivalent In(1) atoms. In the second Dy site, Dy(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Ir(1) and two equivalent In(1) atoms. In the third Dy site, Dy(3) is bonded in a 4-coordinate geometry to two equivalent Ir(1) and two equivalent In(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), and three equivalent Dy(3) atoms. In(1) is bonded in a 12-coordinate geometry to three equivalent Dy(1), three equivalent Dy(2), three equivalent Dy(3), and three equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Dy4InIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.622
_cell_length_b 9.622
_cell_length_c 9.622
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 629.982
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.599 0.599 0.599 1.0
Dy Dy1 1 0.599 0.599 0.204 1.0
Dy Dy2 1 0.599 0.204 0.599 1.0
Dy Dy3 1 0.204 0.599 0.599 1.0
Dy Dy4 1 0.059 0.441 0.441 1.0
Dy Dy5 1 0.441 0.059 0.059 1.0
Dy Dy6 1 0.441 0.059 0.441 1.0
Dy Dy7 1 0.059 0.441 0.059 1.0
Dy Dy8 1 0.441 0.441 0.059 1.0
Dy Dy9 1 0.059 0.059 0.441 1.0
Dy Dy10 1 0.190 0.810 0.810 1.0
Dy Dy11 1 0.810 0.190 0.190 1.0
Dy Dy12 1 0.810 0.190 0.810 1.0
Dy Dy13 1 0.190 0.810 0.190 1.0
Dy Dy14 1 0.810 0.810 0.190 1.0
Dy Dy15 1 0.190 0.190 0.810 1.0
In In16 1 0.833 0.833 0.833 1.0
In In17 1 0.833 0.833 0.501 1.0
In In18 1 0.833 0.501 0.833 1.0
In In19 1 0.501 0.833 0.833 1.0
Ir Ir20 1 0.391 0.391 0.391 1.0
Ir Ir21 1 0.391 0.391 0.827 1.0
Ir Ir22 1 0.391 0.827 0.391 1.0
Ir Ir23 1 0.827 0.391 0.391 1.0
[/CIF]
. | [] | null |
|
The compound described by Rb2UI5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. U(1) is bonded to one I(1), one I(2), one I(3), and four equivalent I(4) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with four equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, edges with four equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and a faceface with one I(3)Rb4U trigonal bipyramid. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third I site, I(3) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with eight equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, edges with two equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(1)Rb4U trigonal bipyramid, edges with two equivalent I(3)Rb4U trigonal bipyramids, and a faceface with one I(1)Rb4U trigonal bipyramid. In the fourth I site, I(4) is bonded to two equivalent Rb(1) and two equivalent U(1) atoms to form distorted IRb2U2 tetrahedra that share corners with six equivalent I(4)Rb2U2 tetrahedra, corners with two equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, an edgeedge with one I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and edges with two equivalent I(1)Rb4U trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2UI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.402
_cell_length_b 9.992
_cell_length_c 15.320
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1439.232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.537 0.502 0.825 1.0
Rb Rb1 1 0.463 0.498 0.175 1.0
Rb Rb2 1 0.037 0.498 0.675 1.0
Rb Rb3 1 0.463 0.002 0.175 1.0
Rb Rb4 1 0.963 0.502 0.325 1.0
Rb Rb5 1 0.537 0.998 0.825 1.0
Rb Rb6 1 0.963 0.998 0.325 1.0
Rb Rb7 1 0.037 0.002 0.675 1.0
U U8 1 0.574 0.750 0.501 1.0
U U9 1 0.426 0.250 0.499 1.0
U U10 1 0.074 0.250 0.999 1.0
U U11 1 0.926 0.750 0.001 1.0
I I12 1 0.830 0.750 0.802 1.0
I I13 1 0.170 0.250 0.198 1.0
I I14 1 0.330 0.250 0.698 1.0
I I15 1 0.670 0.750 0.302 1.0
I I16 1 0.365 0.750 0.666 1.0
I I17 1 0.635 0.250 0.334 1.0
I I18 1 0.865 0.250 0.834 1.0
I I19 1 0.135 0.750 0.166 1.0
I I20 1 0.916 0.750 0.512 1.0
I I21 1 0.084 0.250 0.488 1.0
I I22 1 0.416 0.250 0.988 1.0
I I23 1 0.584 0.750 0.012 1.0
I I24 1 0.655 0.042 0.580 1.0
I I25 1 0.345 0.958 0.420 1.0
I I26 1 0.155 0.958 0.920 1.0
I I27 1 0.345 0.542 0.420 1.0
I I28 1 0.845 0.042 0.080 1.0
I I29 1 0.655 0.458 0.580 1.0
I I30 1 0.845 0.458 0.080 1.0
I I31 1 0.155 0.542 0.920 1.0
[/CIF]
. | The compound described by Rb2UI5 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. U(1) is bonded to one I(1), one I(2), one I(3), and four equivalent I(4) atoms to form distorted edge-sharing UI7 pentagonal bipyramids. There are four inequivalent I sites. In the first I site, I(1) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with four equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, edges with four equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and a faceface with one I(3)Rb4U trigonal bipyramid. In the second I site, I(2) is bonded in a 5-coordinate geometry to four equivalent Rb(1) and one U(1) atom. In the third I site, I(3) is bonded to four equivalent Rb(1) and one U(1) atom to form distorted IRb4U trigonal bipyramids that share corners with eight equivalent I(4)Rb2U2 tetrahedra, corners with four equivalent I(1)Rb4U trigonal bipyramids, edges with two equivalent I(4)Rb2U2 tetrahedra, an edgeedge with one I(1)Rb4U trigonal bipyramid, edges with two equivalent I(3)Rb4U trigonal bipyramids, and a faceface with one I(1)Rb4U trigonal bipyramid. In the fourth I site, I(4) is bonded to two equivalent Rb(1) and two equivalent U(1) atoms to form distorted IRb2U2 tetrahedra that share corners with six equivalent I(4)Rb2U2 tetrahedra, corners with two equivalent I(1)Rb4U trigonal bipyramids, corners with four equivalent I(3)Rb4U trigonal bipyramids, an edgeedge with one I(4)Rb2U2 tetrahedra, an edgeedge with one I(3)Rb4U trigonal bipyramid, and edges with two equivalent I(1)Rb4U trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2UI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.402
_cell_length_b 9.992
_cell_length_c 15.320
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1439.232
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.537 0.502 0.825 1.0
Rb Rb1 1 0.463 0.498 0.175 1.0
Rb Rb2 1 0.037 0.498 0.675 1.0
Rb Rb3 1 0.463 0.002 0.175 1.0
Rb Rb4 1 0.963 0.502 0.325 1.0
Rb Rb5 1 0.537 0.998 0.825 1.0
Rb Rb6 1 0.963 0.998 0.325 1.0
Rb Rb7 1 0.037 0.002 0.675 1.0
U U8 1 0.574 0.750 0.501 1.0
U U9 1 0.426 0.250 0.499 1.0
U U10 1 0.074 0.250 0.999 1.0
U U11 1 0.926 0.750 0.001 1.0
I I12 1 0.830 0.750 0.802 1.0
I I13 1 0.170 0.250 0.198 1.0
I I14 1 0.330 0.250 0.698 1.0
I I15 1 0.670 0.750 0.302 1.0
I I16 1 0.365 0.750 0.666 1.0
I I17 1 0.635 0.250 0.334 1.0
I I18 1 0.865 0.250 0.834 1.0
I I19 1 0.135 0.750 0.166 1.0
I I20 1 0.916 0.750 0.512 1.0
I I21 1 0.084 0.250 0.488 1.0
I I22 1 0.416 0.250 0.988 1.0
I I23 1 0.584 0.750 0.012 1.0
I I24 1 0.655 0.042 0.580 1.0
I I25 1 0.345 0.958 0.420 1.0
I I26 1 0.155 0.958 0.920 1.0
I I27 1 0.345 0.542 0.420 1.0
I I28 1 0.845 0.042 0.080 1.0
I I29 1 0.655 0.458 0.580 1.0
I I30 1 0.845 0.458 0.080 1.0
I I31 1 0.155 0.542 0.920 1.0
[/CIF]
. | [] | null |
|
The material described by Mn3O4 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, corners with eight equivalent O(5)Mn5 trigonal bipyramids, and edges with two equivalent O(5)Mn5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, corners with eight equivalent O(4)Mn5 trigonal bipyramids, and edges with two equivalent O(4)Mn5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(2)Mn4 tetrahedra, corners with four equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, an edgeedge with one O(3)Mn4 tetrahedra, edges with two equivalent O(5)Mn5 trigonal bipyramids, and edges with three equivalent O(4)Mn5 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mn(3), two equivalent Mn(1), and two equivalent Mn(4) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(3)Mn4 tetrahedra, corners with four equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, an edgeedge with one O(2)Mn4 tetrahedra, edges with two equivalent O(4)Mn5 trigonal bipyramids, and edges with three equivalent O(5)Mn5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.069
_cell_length_b 9.743
_cell_length_c 9.992
_cell_angle_alpha 89.999
_cell_angle_beta 89.906
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_cell_volume 298.818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.298 0.750 0.143 1.0
Mn Mn1 1 0.702 0.750 0.643 1.0
Mn Mn2 1 0.686 0.250 0.855 1.0
Mn Mn3 1 0.314 0.250 0.355 1.0
Mn Mn4 1 0.209 0.430 0.615 1.0
Mn Mn5 1 0.215 0.929 0.885 1.0
Mn Mn6 1 0.791 0.430 0.115 1.0
Mn Mn7 1 0.215 0.571 0.885 1.0
Mn Mn8 1 0.786 0.571 0.385 1.0
Mn Mn9 1 0.791 0.070 0.115 1.0
Mn Mn10 1 0.785 0.929 0.385 1.0
Mn Mn11 1 0.208 0.070 0.615 1.0
O O12 1 0.372 0.499 0.250 1.0
O O13 1 0.372 0.001 0.250 1.0
O O14 1 0.628 0.001 0.750 1.0
O O15 1 0.628 0.499 0.750 1.0
O O16 1 0.202 0.750 0.799 1.0
O O17 1 0.799 0.750 0.299 1.0
O O18 1 0.190 0.250 0.702 1.0
O O19 1 0.810 0.250 0.202 1.0
O O20 1 0.789 0.112 0.471 1.0
O O21 1 0.795 0.612 0.029 1.0
O O22 1 0.789 0.388 0.471 1.0
O O23 1 0.205 0.888 0.529 1.0
O O24 1 0.205 0.612 0.529 1.0
O O25 1 0.211 0.112 0.971 1.0
O O26 1 0.211 0.388 0.971 1.0
O O27 1 0.795 0.888 0.029 1.0
[/CIF]
. | The material described by Mn3O4 crystallizes in the orthorhombic Pmc2_1 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. In the third Mn site, Mn(3) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Mn(1), one Mn(2), two equivalent Mn(3), and two equivalent Mn(4) atoms. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(4) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, corners with eight equivalent O(5)Mn5 trigonal bipyramids, and edges with two equivalent O(5)Mn5 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and two equivalent Mn(3) atoms to form distorted OMn4 tetrahedra that share corners with two equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, corners with eight equivalent O(4)Mn5 trigonal bipyramids, and edges with two equivalent O(4)Mn5 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Mn(4), two equivalent Mn(2), and two equivalent Mn(3) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(2)Mn4 tetrahedra, corners with four equivalent O(3)Mn4 tetrahedra, corners with two equivalent O(4)Mn5 trigonal bipyramids, an edgeedge with one O(3)Mn4 tetrahedra, edges with two equivalent O(5)Mn5 trigonal bipyramids, and edges with three equivalent O(4)Mn5 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Mn(3), two equivalent Mn(1), and two equivalent Mn(4) atoms to form distorted OMn5 trigonal bipyramids that share a cornercorner with one O(3)Mn4 tetrahedra, corners with four equivalent O(2)Mn4 tetrahedra, corners with two equivalent O(5)Mn5 trigonal bipyramids, an edgeedge with one O(2)Mn4 tetrahedra, edges with two equivalent O(4)Mn5 trigonal bipyramids, and edges with three equivalent O(5)Mn5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.069
_cell_length_b 9.743
_cell_length_c 9.992
_cell_angle_alpha 89.999
_cell_angle_beta 89.906
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_cell_volume 298.818
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.298 0.750 0.143 1.0
Mn Mn1 1 0.702 0.750 0.643 1.0
Mn Mn2 1 0.686 0.250 0.855 1.0
Mn Mn3 1 0.314 0.250 0.355 1.0
Mn Mn4 1 0.209 0.430 0.615 1.0
Mn Mn5 1 0.215 0.929 0.885 1.0
Mn Mn6 1 0.791 0.430 0.115 1.0
Mn Mn7 1 0.215 0.571 0.885 1.0
Mn Mn8 1 0.786 0.571 0.385 1.0
Mn Mn9 1 0.791 0.070 0.115 1.0
Mn Mn10 1 0.785 0.929 0.385 1.0
Mn Mn11 1 0.208 0.070 0.615 1.0
O O12 1 0.372 0.499 0.250 1.0
O O13 1 0.372 0.001 0.250 1.0
O O14 1 0.628 0.001 0.750 1.0
O O15 1 0.628 0.499 0.750 1.0
O O16 1 0.202 0.750 0.799 1.0
O O17 1 0.799 0.750 0.299 1.0
O O18 1 0.190 0.250 0.702 1.0
O O19 1 0.810 0.250 0.202 1.0
O O20 1 0.789 0.112 0.471 1.0
O O21 1 0.795 0.612 0.029 1.0
O O22 1 0.789 0.388 0.471 1.0
O O23 1 0.205 0.888 0.529 1.0
O O24 1 0.205 0.612 0.529 1.0
O O25 1 0.211 0.112 0.971 1.0
O O26 1 0.211 0.388 0.971 1.0
O O27 1 0.795 0.888 0.029 1.0
[/CIF]
. | [] | null |
|
The material described by Cr2AsSe crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent As(1), and three equivalent Se(1) atoms. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.875
_cell_length_b 3.875
_cell_length_c 4.855
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 63.140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.000 0.000 0.729 1.0
Cr Cr1 1 0.000 0.000 0.271 1.0
As As2 1 0.667 0.333 0.500 1.0
Se Se3 1 0.333 0.667 0.000 1.0
[/CIF]
. | The material described by Cr2AsSe crystallizes in the hexagonal P-6m2 space group. Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent As(1), and three equivalent Se(1) atoms. As(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. Se(1) is bonded in a 6-coordinate geometry to six equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Cr2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.875
_cell_length_b 3.875
_cell_length_c 4.855
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 63.140
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.000 0.000 0.729 1.0
Cr Cr1 1 0.000 0.000 0.271 1.0
As As2 1 0.667 0.333 0.500 1.0
Se Se3 1 0.333 0.667 0.000 1.0
[/CIF]
. | [] | null |
|
The material structure described by NH4ClO2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydroxychloride hydrate molecules. is represented by the CIF card [CIF]
data_H4NClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.485
_cell_length_b 6.485
_cell_length_c 3.786
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 159.219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.458 0.373 0.342 1.0
H H1 1 0.958 0.127 0.658 1.0
H H2 1 0.542 0.627 0.342 1.0
H H3 1 0.042 0.873 0.658 1.0
H H4 1 0.373 0.542 0.658 1.0
H H5 1 0.873 0.958 0.342 1.0
H H6 1 0.627 0.458 0.658 1.0
H H7 1 0.127 0.042 0.342 1.0
N N8 1 0.500 0.500 0.500 1.0
N N9 1 0.000 0.000 0.500 1.0
Cl Cl10 1 0.500 0.000 0.891 1.0
Cl Cl11 1 0.000 0.500 0.109 1.0
O O12 1 0.145 0.645 0.878 1.0
O O13 1 0.645 0.855 0.122 1.0
O O14 1 0.855 0.355 0.878 1.0
O O15 1 0.355 0.145 0.122 1.0
[/CIF]
. | The material structure described by NH4ClO2 is Tetraauricupride structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two ammonium molecules and two hydroxychloride hydrate molecules. is represented by the CIF card [CIF]
data_H4NClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.485
_cell_length_b 6.485
_cell_length_c 3.786
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 159.219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.458 0.373 0.342 1.0
H H1 1 0.958 0.127 0.658 1.0
H H2 1 0.542 0.627 0.342 1.0
H H3 1 0.042 0.873 0.658 1.0
H H4 1 0.373 0.542 0.658 1.0
H H5 1 0.873 0.958 0.342 1.0
H H6 1 0.627 0.458 0.658 1.0
H H7 1 0.127 0.042 0.342 1.0
N N8 1 0.500 0.500 0.500 1.0
N N9 1 0.000 0.000 0.500 1.0
Cl Cl10 1 0.500 0.000 0.891 1.0
Cl Cl11 1 0.000 0.500 0.109 1.0
O O12 1 0.145 0.645 0.878 1.0
O O13 1 0.645 0.855 0.122 1.0
O O14 1 0.855 0.355 0.878 1.0
O O15 1 0.355 0.145 0.122 1.0
[/CIF]
. | [] | null |
|
The compound described by MgYCu3Se4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with four equivalent Y(1)Cu6Se4 tetrahedra. Y(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted YCu6Se4 tetrahedra that share corners with four equivalent Mg(1)Se4 tetrahedra and corners with six equivalent Y(1)Cu6Se4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and four equivalent Se(1) atoms. Se(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Y(1), and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_YMgCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.964
_cell_length_b 5.964
_cell_length_c 5.964
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 212.108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.000 0.000 0.000 1.0
Mg Mg1 1 0.500 0.500 0.500 1.0
Cu Cu2 1 0.000 0.500 0.000 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Cu Cu4 1 0.500 0.000 0.000 1.0
Se Se5 1 0.255 0.255 0.255 1.0
Se Se6 1 0.745 0.745 0.255 1.0
Se Se7 1 0.255 0.745 0.745 1.0
Se Se8 1 0.745 0.255 0.745 1.0
[/CIF]
. | The compound described by MgYCu3Se4 crystallizes in the cubic P-43m space group. Mg(1) is bonded to four equivalent Se(1) atoms to form MgSe4 tetrahedra that share corners with four equivalent Y(1)Cu6Se4 tetrahedra. Y(1) is bonded to six equivalent Cu(1) and four equivalent Se(1) atoms to form distorted YCu6Se4 tetrahedra that share corners with four equivalent Mg(1)Se4 tetrahedra and corners with six equivalent Y(1)Cu6Se4 tetrahedra. Cu(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and four equivalent Se(1) atoms. Se(1) is bonded in a distorted pentagonal planar geometry to one Mg(1), one Y(1), and three equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_YMgCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.964
_cell_length_b 5.964
_cell_length_c 5.964
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 212.108
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.000 0.000 0.000 1.0
Mg Mg1 1 0.500 0.500 0.500 1.0
Cu Cu2 1 0.000 0.500 0.000 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Cu Cu4 1 0.500 0.000 0.000 1.0
Se Se5 1 0.255 0.255 0.255 1.0
Se Se6 1 0.745 0.745 0.255 1.0
Se Se7 1 0.255 0.745 0.745 1.0
Se Se8 1 0.745 0.255 0.745 1.0
[/CIF]
. | [] | null |
|
The material structure described by ThCe4O8 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with four equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(1)Ce2Th2 tetrahedra, an edgeedge with one O(1)Ce2Th2 tetrahedra, and edges with four equivalent O(2)Ce2Th2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with six equivalent O(2)Ce2Th2 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Th2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, and an edgeedge with one O(4)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Ce(2) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4ThO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.177
_cell_length_b 14.177
_cell_length_c 14.177
_cell_angle_alpha 164.097
_cell_angle_beta 163.933
_cell_angle_gamma 22.681
_symmetry_Int_Tables_number 1
_cell_volume 216.058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.403 0.903 0.500 1.0
Ce Ce1 1 0.797 0.297 0.500 1.0
Ce Ce2 1 0.203 0.703 0.500 1.0
Ce Ce3 1 0.597 0.097 0.500 1.0
Th Th4 1 0.000 0.500 0.500 1.0
O O5 1 0.447 0.447 0.000 1.0
O O6 1 0.951 0.951 0.000 1.0
O O7 1 0.848 0.848 0.000 1.0
O O8 1 0.258 0.258 0.000 1.0
O O9 1 0.742 0.742 0.000 1.0
O O10 1 0.152 0.152 0.000 1.0
O O11 1 0.049 0.049 0.000 1.0
O O12 1 0.553 0.553 0.000 1.0
[/CIF]
. | The material structure described by ThCe4O8 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with four equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(1)Ce2Th2 tetrahedra, an edgeedge with one O(1)Ce2Th2 tetrahedra, and edges with four equivalent O(2)Ce2Th2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Th(1) and two equivalent Ce(1) atoms to form OCe2Th2 tetrahedra that share corners with two equivalent O(3)Ce4 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with six equivalent O(2)Ce2Th2 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, an edgeedge with one O(3)Ce4 tetrahedra, and edges with four equivalent O(1)Ce2Th2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(2)Ce2Th2 tetrahedra, corners with four equivalent O(1)Ce2Th2 tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra, an edgeedge with one O(2)Ce2Th2 tetrahedra, and an edgeedge with one O(4)Ce4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Ce(2) atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce4ThO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.177
_cell_length_b 14.177
_cell_length_c 14.177
_cell_angle_alpha 164.097
_cell_angle_beta 163.933
_cell_angle_gamma 22.681
_symmetry_Int_Tables_number 1
_cell_volume 216.058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.403 0.903 0.500 1.0
Ce Ce1 1 0.797 0.297 0.500 1.0
Ce Ce2 1 0.203 0.703 0.500 1.0
Ce Ce3 1 0.597 0.097 0.500 1.0
Th Th4 1 0.000 0.500 0.500 1.0
O O5 1 0.447 0.447 0.000 1.0
O O6 1 0.951 0.951 0.000 1.0
O O7 1 0.848 0.848 0.000 1.0
O O8 1 0.258 0.258 0.000 1.0
O O9 1 0.742 0.742 0.000 1.0
O O10 1 0.152 0.152 0.000 1.0
O O11 1 0.049 0.049 0.000 1.0
O O12 1 0.553 0.553 0.000 1.0
[/CIF]
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The crystal structure described by CrN2O3Cl2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 7727-37-9 molecules and one CrN2O3Cl2 cluster. In the CrN2O3Cl2 cluster, Cr(1) is bonded to one N(3), one N(4), one O(1), and two equivalent O(2) atoms to form distorted edge-sharing CrN2O3 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(3) is bonded in a single-bond geometry to one Cr(1) atom. In the second N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cr(1) and one Cl(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one O(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrN4Cl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.994
_cell_length_b 6.984
_cell_length_c 10.082
_cell_angle_alpha 107.577
_cell_angle_beta 96.326
_cell_angle_gamma 99.205
_symmetry_Int_Tables_number 1
_cell_volume 391.507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.863 0.958 0.840 1.0
Cr Cr1 1 0.137 0.042 0.160 1.0
N N2 1 0.933 0.491 0.736 1.0
N N3 1 0.067 0.509 0.264 1.0
N N4 1 0.954 0.391 0.630 1.0
N N5 1 0.046 0.609 0.370 1.0
N N6 1 0.267 0.865 0.159 1.0
N N7 1 0.733 0.135 0.841 1.0
N N8 1 0.580 0.740 0.734 1.0
N N9 1 0.420 0.260 0.266 1.0
Cl Cl10 1 0.749 0.021 0.346 1.0
Cl Cl11 1 0.251 0.979 0.654 1.0
Cl Cl12 1 0.281 0.337 0.969 1.0
Cl Cl13 1 0.719 0.663 0.031 1.0
O O14 1 0.989 0.882 0.672 1.0
O O15 1 0.011 0.118 0.328 1.0
O O16 1 0.156 0.105 0.975 1.0
O O17 1 0.844 0.895 0.025 1.0
O O18 1 0.441 0.609 0.743 1.0
O O19 1 0.559 0.391 0.257 1.0
[/CIF]
. | The crystal structure described by CrN2O3Cl2N2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 7727-37-9 molecules and one CrN2O3Cl2 cluster. In the CrN2O3Cl2 cluster, Cr(1) is bonded to one N(3), one N(4), one O(1), and two equivalent O(2) atoms to form distorted edge-sharing CrN2O3 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(3) is bonded in a single-bond geometry to one Cr(1) atom. In the second N site, N(4) is bonded in a bent 150 degrees geometry to one Cr(1) and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one Cl(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cr(1) and one Cl(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(4) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one O(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one O(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrN4Cl2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.994
_cell_length_b 6.984
_cell_length_c 10.082
_cell_angle_alpha 107.577
_cell_angle_beta 96.326
_cell_angle_gamma 99.205
_symmetry_Int_Tables_number 1
_cell_volume 391.507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.863 0.958 0.840 1.0
Cr Cr1 1 0.137 0.042 0.160 1.0
N N2 1 0.933 0.491 0.736 1.0
N N3 1 0.067 0.509 0.264 1.0
N N4 1 0.954 0.391 0.630 1.0
N N5 1 0.046 0.609 0.370 1.0
N N6 1 0.267 0.865 0.159 1.0
N N7 1 0.733 0.135 0.841 1.0
N N8 1 0.580 0.740 0.734 1.0
N N9 1 0.420 0.260 0.266 1.0
Cl Cl10 1 0.749 0.021 0.346 1.0
Cl Cl11 1 0.251 0.979 0.654 1.0
Cl Cl12 1 0.281 0.337 0.969 1.0
Cl Cl13 1 0.719 0.663 0.031 1.0
O O14 1 0.989 0.882 0.672 1.0
O O15 1 0.011 0.118 0.328 1.0
O O16 1 0.156 0.105 0.975 1.0
O O17 1 0.844 0.895 0.025 1.0
O O18 1 0.441 0.609 0.743 1.0
O O19 1 0.559 0.391 0.257 1.0
[/CIF]
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The crystal structure described by Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one Cr(1), and one Os(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4CrOs octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Sr2CrOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.602
_cell_length_b 5.602
_cell_length_c 5.602
_cell_angle_alpha 90.000
_cell_angle_beta 60.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 124.320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.500 0.750 0.750 1.0
Sr Sr1 1 0.500 0.250 0.250 1.0
Cr Cr2 1 0.000 0.000 0.000 1.0
Os Os3 1 0.000 0.500 0.500 1.0
O O4 1 0.000 0.251 0.749 1.0
O O5 1 0.000 0.749 0.251 1.0
O O6 1 0.000 0.749 0.749 1.0
O O7 1 0.000 0.251 0.251 1.0
O O8 1 0.497 0.749 0.251 1.0
O O9 1 0.503 0.251 0.749 1.0
[/CIF]
. | The crystal structure described by Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Os(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Os(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Os(1) is bonded to six equivalent O(1) atoms to form OsO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Sr(1), one Cr(1), and one Os(1) atom to form a mixture of distorted corner, face, and edge-sharing OSr4CrOs octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Sr2CrOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.602
_cell_length_b 5.602
_cell_length_c 5.602
_cell_angle_alpha 90.000
_cell_angle_beta 60.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 124.320
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.500 0.750 0.750 1.0
Sr Sr1 1 0.500 0.250 0.250 1.0
Cr Cr2 1 0.000 0.000 0.000 1.0
Os Os3 1 0.000 0.500 0.500 1.0
O O4 1 0.000 0.251 0.749 1.0
O O5 1 0.000 0.749 0.251 1.0
O O6 1 0.000 0.749 0.749 1.0
O O7 1 0.000 0.251 0.251 1.0
O O8 1 0.497 0.749 0.251 1.0
O O9 1 0.503 0.251 0.749 1.0
[/CIF]
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The crystal structure described by Mg14HfV crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10V2 cuboctahedra; corners with eight Mg(2,2)Hf2Mg10 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(2)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four Mg(2,2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Hf(1); and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four Mg(3,3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Hf(1), and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)HfMg10V cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with six Mg(3,3)HfMg10V cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10V2 cuboctahedra; faces with three equivalent Hf(1)Mg12 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. Hf(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10V2 cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six Mg(2,2)Hf2Mg10 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. V(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Hf2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; faces with six equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg14V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.342
_cell_length_b 6.342
_cell_length_c 10.199
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 355.265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.167 0.333 0.625 1.0
Mg Mg1 1 0.168 0.834 0.125 1.0
Mg Mg2 1 0.173 0.837 0.625 1.0
Mg Mg3 1 0.666 0.332 0.125 1.0
Mg Mg4 1 0.663 0.327 0.625 1.0
Mg Mg5 1 0.666 0.834 0.125 1.0
Mg Mg6 1 0.663 0.837 0.625 1.0
Mg Mg7 1 0.329 0.171 0.372 1.0
Mg Mg8 1 0.329 0.171 0.878 1.0
Mg Mg9 1 0.329 0.658 0.372 1.0
Mg Mg10 1 0.329 0.658 0.878 1.0
Mg Mg11 1 0.842 0.171 0.372 1.0
Mg Mg12 1 0.842 0.171 0.878 1.0
Mg Mg13 1 0.833 0.667 0.379 1.0
Mg Mg14 1 0.833 0.667 0.871 1.0
V V15 1 0.167 0.333 0.125 1.0
[/CIF]
. | The crystal structure described by Mg14HfV crystallizes in the hexagonal P-6m2 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Hf(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10V2 cuboctahedra; corners with eight Mg(2,2)Hf2Mg10 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(2)Hf2Mg10 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four Mg(2,2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Hf2Mg10 cuboctahedra; corners with eight equivalent Mg(1)Mg10V2 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)HfMg10V cuboctahedra; faces with two equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Hf2Mg10 cuboctahedra; and faces with ten Mg(3,3)HfMg10V cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one Hf(1); and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Hf2Mg10 cuboctahedra; edges with four Mg(3,3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Hf(1), and one V(1) atom to form distorted MgHfMg10V cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)HfMg10V cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Hf(1)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Hf2Mg10 cuboctahedra; edges with four equivalent Mg(3)HfMg10V cuboctahedra; edges with four equivalent Mg(1)Mg10V2 cuboctahedra; a faceface with one Hf(1)Mg12 cuboctahedra; a faceface with one V(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five Mg(2,2)Hf2Mg10 cuboctahedra; faces with five equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)HfMg10V cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with six Mg(3,3)HfMg10V cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three Mg(2,2)Hf2Mg10 cuboctahedra; faces with three equivalent Mg(1)Mg10V2 cuboctahedra; faces with three equivalent Hf(1)Mg12 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with six Mg(3,3)HfMg10V cuboctahedra. Hf(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10V2 cuboctahedra; edges with six Mg(2,2)Hf2Mg10 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six Mg(2,2)Hf2Mg10 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. V(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Hf2Mg10 cuboctahedra; edges with six equivalent Mg(1)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)HfMg10V cuboctahedra; faces with two equivalent Hf(1)Mg12 cuboctahedra; faces with six Mg(3,3)HfMg10V cuboctahedra; faces with six equivalent Mg(1)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg14V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.342
_cell_length_b 6.342
_cell_length_c 10.199
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 355.265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.167 0.333 0.625 1.0
Mg Mg1 1 0.168 0.834 0.125 1.0
Mg Mg2 1 0.173 0.837 0.625 1.0
Mg Mg3 1 0.666 0.332 0.125 1.0
Mg Mg4 1 0.663 0.327 0.625 1.0
Mg Mg5 1 0.666 0.834 0.125 1.0
Mg Mg6 1 0.663 0.837 0.625 1.0
Mg Mg7 1 0.329 0.171 0.372 1.0
Mg Mg8 1 0.329 0.171 0.878 1.0
Mg Mg9 1 0.329 0.658 0.372 1.0
Mg Mg10 1 0.329 0.658 0.878 1.0
Mg Mg11 1 0.842 0.171 0.372 1.0
Mg Mg12 1 0.842 0.171 0.878 1.0
Mg Mg13 1 0.833 0.667 0.379 1.0
Mg Mg14 1 0.833 0.667 0.871 1.0
V V15 1 0.167 0.333 0.125 1.0
[/CIF]
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|
The material structure described by SmCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Sm(1) atoms to form a mixture of corner and edge-sharing FSm4 tetrahedra. is represented by the CIF file [CIF]
data_SmCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.825
_cell_length_b 3.825
_cell_length_c 9.351
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 136.812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.500 0.000 0.175 1.0
Sm Sm1 1 0.000 0.500 0.825 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Se Se4 1 0.000 0.500 0.301 1.0
Se Se5 1 0.500 0.000 0.699 1.0
F F6 1 0.000 0.000 0.000 1.0
F F7 1 0.500 0.500 0.000 1.0
[/CIF]
. | The material structure described by SmCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. Sm(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sm(1) and four equivalent Cu(1) atoms. F(1) is bonded to four equivalent Sm(1) atoms to form a mixture of corner and edge-sharing FSm4 tetrahedra. is represented by the CIF file [CIF]
data_SmCuSeF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.825
_cell_length_b 3.825
_cell_length_c 9.351
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 136.812
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.500 0.000 0.175 1.0
Sm Sm1 1 0.000 0.500 0.825 1.0
Cu Cu2 1 0.500 0.500 0.500 1.0
Cu Cu3 1 0.000 0.000 0.500 1.0
Se Se4 1 0.000 0.500 0.301 1.0
Se Se5 1 0.500 0.000 0.699 1.0
F F6 1 0.000 0.000 0.000 1.0
F F7 1 0.500 0.500 0.000 1.0
[/CIF]
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|
The compound described by SmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.686
_cell_length_b 3.686
_cell_length_c 3.686
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 50.068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.500 0.500 0.500 1.0
Ag Ag1 1 0.000 0.000 0.000 1.0
[/CIF]
. | The compound described by SmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sm(1) is bonded in a body-centered cubic geometry to eight equivalent Ag(1) atoms. Ag(1) is bonded in a body-centered cubic geometry to eight equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.686
_cell_length_b 3.686
_cell_length_c 3.686
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 50.068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.500 0.500 0.500 1.0
Ag Ag1 1 0.000 0.000 0.000 1.0
[/CIF]
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|
The compound described by HgIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-97-6 atom inside a IrO3 framework. In the IrO3 framework, Ir(1) is bonded to six equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_HgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.967
_cell_length_b 3.967
_cell_length_c 3.967
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 62.426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.000 0.000 0.000 1.0
Ir Ir1 1 0.500 0.500 0.500 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
. | The compound described by HgIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 7439-97-6 atom inside a IrO3 framework. In the IrO3 framework, Ir(1) is bonded to six equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_HgIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.967
_cell_length_b 3.967
_cell_length_c 3.967
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 62.426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.000 0.000 0.000 1.0
Ir Ir1 1 0.500 0.500 0.500 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
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The crystal structure described by KHC2O4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. H(1) is bonded in a linear geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one C(2), and one H(1) atom. is represented by the CIF file [CIF]
data_KH(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.490
_cell_length_b 12.924
_cell_length_c 7.990
_cell_angle_alpha 90.000
_cell_angle_beta 105.458
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 446.874
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.314 0.933 0.227 1.0
K K1 1 0.686 0.433 0.273 1.0
K K2 1 0.686 0.067 0.773 1.0
K K3 1 0.314 0.567 0.727 1.0
H H4 1 0.640 0.775 0.982 1.0
H H5 1 0.360 0.275 0.518 1.0
H H6 1 0.360 0.225 0.018 1.0
H H7 1 0.640 0.725 0.482 1.0
C C8 1 0.186 0.652 0.289 1.0
C C9 1 0.814 0.152 0.211 1.0
C C10 1 0.814 0.348 0.711 1.0
C C11 1 0.186 0.848 0.789 1.0
C C12 1 0.903 0.672 0.129 1.0
C C13 1 0.097 0.172 0.371 1.0
C C14 1 0.097 0.328 0.871 1.0
C C15 1 0.903 0.828 0.629 1.0
O O16 1 0.209 0.564 0.355 1.0
O O17 1 0.791 0.064 0.145 1.0
O O18 1 0.791 0.436 0.645 1.0
O O19 1 0.209 0.936 0.855 1.0
O O20 1 0.368 0.729 0.336 1.0
O O21 1 0.632 0.229 0.164 1.0
O O22 1 0.632 0.271 0.664 1.0
O O23 1 0.368 0.771 0.836 1.0
O O24 1 0.749 0.599 0.052 1.0
O O25 1 0.251 0.099 0.448 1.0
O O26 1 0.251 0.401 0.948 1.0
O O27 1 0.749 0.901 0.552 1.0
O O28 1 0.845 0.771 0.088 1.0
O O29 1 0.155 0.271 0.412 1.0
O O30 1 0.155 0.229 0.912 1.0
O O31 1 0.845 0.729 0.588 1.0
[/CIF]
. | The crystal structure described by KHC2O4 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 7-coordinate geometry to one O(2), one O(4), two equivalent O(3), and three equivalent O(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. H(1) is bonded in a linear geometry to one O(2) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(1), and one H(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one C(2), and one H(1) atom. is represented by the CIF file [CIF]
data_KH(CO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.490
_cell_length_b 12.924
_cell_length_c 7.990
_cell_angle_alpha 90.000
_cell_angle_beta 105.458
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 446.874
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.314 0.933 0.227 1.0
K K1 1 0.686 0.433 0.273 1.0
K K2 1 0.686 0.067 0.773 1.0
K K3 1 0.314 0.567 0.727 1.0
H H4 1 0.640 0.775 0.982 1.0
H H5 1 0.360 0.275 0.518 1.0
H H6 1 0.360 0.225 0.018 1.0
H H7 1 0.640 0.725 0.482 1.0
C C8 1 0.186 0.652 0.289 1.0
C C9 1 0.814 0.152 0.211 1.0
C C10 1 0.814 0.348 0.711 1.0
C C11 1 0.186 0.848 0.789 1.0
C C12 1 0.903 0.672 0.129 1.0
C C13 1 0.097 0.172 0.371 1.0
C C14 1 0.097 0.328 0.871 1.0
C C15 1 0.903 0.828 0.629 1.0
O O16 1 0.209 0.564 0.355 1.0
O O17 1 0.791 0.064 0.145 1.0
O O18 1 0.791 0.436 0.645 1.0
O O19 1 0.209 0.936 0.855 1.0
O O20 1 0.368 0.729 0.336 1.0
O O21 1 0.632 0.229 0.164 1.0
O O22 1 0.632 0.271 0.664 1.0
O O23 1 0.368 0.771 0.836 1.0
O O24 1 0.749 0.599 0.052 1.0
O O25 1 0.251 0.099 0.448 1.0
O O26 1 0.251 0.401 0.948 1.0
O O27 1 0.749 0.901 0.552 1.0
O O28 1 0.845 0.771 0.088 1.0
O O29 1 0.155 0.271 0.412 1.0
O O30 1 0.155 0.229 0.912 1.0
O O31 1 0.845 0.729 0.588 1.0
[/CIF]
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The material described by CrNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Cr(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(4) atoms to form CrNi12 cuboctahedra that share corners with four equivalent Cr(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Cr(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Cr4Ni8 cuboctahedra, and faces with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Cr(1) and eight equivalent Ni(4) atoms to form NiCr4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Cr4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with eight equivalent Al(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Cr(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Cr4Ni8 cuboctahedra, and faces with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Al(1) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with four equivalent Ni(3)Al4Ni8 cuboctahedra, corners with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with four equivalent Cr(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, a faceface with one Ni(3)Al4Ni8 cuboctahedra, a faceface with one Ni(1)Cr4Ni8 cuboctahedra, faces with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the third Ni site, Ni(3) is bonded to four equivalent Ni(5), four equivalent Ni(6), and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(6)Al4Ni8 cuboctahedra, a faceface with one Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(6)Al4Ni8 cuboctahedra, faces with four equivalent Al(2)Ni12 cuboctahedra, and faces with five equivalent Ni(3)Al4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent Cr(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), and two equivalent Al(1) atoms to form NiAl2Cr2Ni8 cuboctahedra that share corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Cr(1)Ni12 cuboctahedra, edges with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(5)Al4Ni8 cuboctahedra, edges with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, a faceface with one Ni(5)Al4Ni8 cuboctahedra, faces with two equivalent Cr(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Ni(1)Cr4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with nine equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with four equivalent Ni(6)Al4Ni8 cuboctahedra, edges with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Ni(6)Al4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, a faceface with one Ni(4)Al2Cr2Ni8 cuboctahedra, a faceface with one Ni(6)Al4Ni8 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Ni(3)Al4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with two equivalent Al(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Al4Ni8 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to four equivalent Ni(3), four equivalent Ni(6), and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(6)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Al(2)Ni12 cuboctahedra, faces with two equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Al(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(6)Al4Ni8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Cr(1)Ni12 cuboctahedra, corners with four equivalent Al(1)Ni12 cuboctahedra, corners with four equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, a faceface with one Cr(1)Ni12 cuboctahedra, a faceface with one Al(2)Ni12 cuboctahedra, faces with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(3), four equivalent Ni(5), and four equivalent Ni(6) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra, corners with eight equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(6)Al4Ni8 cuboctahedra, a faceface with one Al(1)Ni12 cuboctahedra, faces with four equivalent Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(6)Al4Ni8 cuboctahedra, and faces with five equivalent Al(2)Ni12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al4CrNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.520
_cell_length_b 3.520
_cell_length_c 17.636
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 218.490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.000 0.000 0.201 1.0
Al Al1 1 0.000 0.000 0.400 1.0
Al Al2 1 0.000 0.000 0.600 1.0
Al Al3 1 0.000 0.000 0.799 1.0
Cr Cr4 1 0.000 0.000 0.000 1.0
Ni Ni5 1 0.500 0.500 0.000 1.0
Ni Ni6 1 0.500 0.500 0.199 1.0
Ni Ni7 1 0.500 0.500 0.399 1.0
Ni Ni8 1 0.500 0.500 0.601 1.0
Ni Ni9 1 0.500 0.500 0.801 1.0
Ni Ni10 1 0.500 0.000 0.099 1.0
Ni Ni11 1 0.500 0.000 0.300 1.0
Ni Ni12 1 0.500 0.000 0.500 1.0
Ni Ni13 1 0.500 0.000 0.700 1.0
Ni Ni14 1 0.500 0.000 0.901 1.0
Ni Ni15 1 0.000 0.500 0.099 1.0
Ni Ni16 1 0.000 0.500 0.300 1.0
Ni Ni17 1 0.000 0.500 0.500 1.0
Ni Ni18 1 0.000 0.500 0.700 1.0
Ni Ni19 1 0.000 0.500 0.901 1.0
[/CIF]
. | The material described by CrNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. Cr(1) is bonded to four equivalent Ni(1) and eight equivalent Ni(4) atoms to form CrNi12 cuboctahedra that share corners with four equivalent Cr(1)Ni12 cuboctahedra, corners with eight equivalent Al(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with sixteen equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with four equivalent Cr(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Cr4Ni8 cuboctahedra, and faces with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Cr(1) and eight equivalent Ni(4) atoms to form NiCr4Ni8 cuboctahedra that share corners with four equivalent Ni(1)Cr4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Al4Ni8 cuboctahedra, edges with eight equivalent Al(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Cr(1)Ni12 cuboctahedra, faces with four equivalent Ni(1)Cr4Ni8 cuboctahedra, and faces with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Al(1) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with four equivalent Ni(3)Al4Ni8 cuboctahedra, corners with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with four equivalent Cr(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, a faceface with one Ni(3)Al4Ni8 cuboctahedra, a faceface with one Ni(1)Cr4Ni8 cuboctahedra, faces with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the third Ni site, Ni(3) is bonded to four equivalent Ni(5), four equivalent Ni(6), and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(6)Al4Ni8 cuboctahedra, a faceface with one Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(6)Al4Ni8 cuboctahedra, faces with four equivalent Al(2)Ni12 cuboctahedra, and faces with five equivalent Ni(3)Al4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent Cr(1), two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), and two equivalent Al(1) atoms to form NiAl2Cr2Ni8 cuboctahedra that share corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Cr(1)Ni12 cuboctahedra, edges with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(5)Al4Ni8 cuboctahedra, edges with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, a faceface with one Ni(5)Al4Ni8 cuboctahedra, faces with two equivalent Cr(1)Ni12 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Ni(1)Cr4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, and faces with nine equivalent Ni(4)Al2Cr2Ni8 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Al(1), and two equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, corners with four equivalent Ni(5)Al4Ni8 cuboctahedra, corners with four equivalent Ni(6)Al4Ni8 cuboctahedra, edges with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Ni(6)Al4Ni8 cuboctahedra, edges with four equivalent Al(1)Ni12 cuboctahedra, edges with four equivalent Al(2)Ni12 cuboctahedra, a faceface with one Ni(4)Al2Cr2Ni8 cuboctahedra, a faceface with one Ni(6)Al4Ni8 cuboctahedra, faces with two equivalent Ni(2)Al4Ni8 cuboctahedra, faces with two equivalent Ni(3)Al4Ni8 cuboctahedra, faces with two equivalent Al(1)Ni12 cuboctahedra, faces with two equivalent Al(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Al4Ni8 cuboctahedra. In the sixth Ni site, Ni(6) is bonded to four equivalent Ni(3), four equivalent Ni(6), and four equivalent Al(2) atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent Ni(6)Al4Ni8 cuboctahedra, corners with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Al(2)Ni12 cuboctahedra, faces with two equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Al(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(6)Al4Ni8 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Cr(1)Ni12 cuboctahedra, corners with four equivalent Al(1)Ni12 cuboctahedra, corners with four equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with four equivalent Ni(1)Cr4Ni8 cuboctahedra, edges with eight equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, a faceface with one Cr(1)Ni12 cuboctahedra, a faceface with one Al(2)Ni12 cuboctahedra, faces with four equivalent Ni(4)Al2Cr2Ni8 cuboctahedra, faces with four equivalent Ni(2)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, and faces with four equivalent Al(1)Ni12 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ni(3), four equivalent Ni(5), and four equivalent Ni(6) atoms to form AlNi12 cuboctahedra that share corners with four equivalent Al(1)Ni12 cuboctahedra, corners with eight equivalent Al(2)Ni12 cuboctahedra, edges with four equivalent Ni(2)Al4Ni8 cuboctahedra, edges with four equivalent Ni(3)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(5)Al4Ni8 cuboctahedra, edges with eight equivalent Ni(6)Al4Ni8 cuboctahedra, a faceface with one Al(1)Ni12 cuboctahedra, faces with four equivalent Ni(3)Al4Ni8 cuboctahedra, faces with four equivalent Ni(5)Al4Ni8 cuboctahedra, faces with four equivalent Ni(6)Al4Ni8 cuboctahedra, and faces with five equivalent Al(2)Ni12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al4CrNi15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.520
_cell_length_b 3.520
_cell_length_c 17.636
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 218.490
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.000 0.000 0.201 1.0
Al Al1 1 0.000 0.000 0.400 1.0
Al Al2 1 0.000 0.000 0.600 1.0
Al Al3 1 0.000 0.000 0.799 1.0
Cr Cr4 1 0.000 0.000 0.000 1.0
Ni Ni5 1 0.500 0.500 0.000 1.0
Ni Ni6 1 0.500 0.500 0.199 1.0
Ni Ni7 1 0.500 0.500 0.399 1.0
Ni Ni8 1 0.500 0.500 0.601 1.0
Ni Ni9 1 0.500 0.500 0.801 1.0
Ni Ni10 1 0.500 0.000 0.099 1.0
Ni Ni11 1 0.500 0.000 0.300 1.0
Ni Ni12 1 0.500 0.000 0.500 1.0
Ni Ni13 1 0.500 0.000 0.700 1.0
Ni Ni14 1 0.500 0.000 0.901 1.0
Ni Ni15 1 0.000 0.500 0.099 1.0
Ni Ni16 1 0.000 0.500 0.300 1.0
Ni Ni17 1 0.000 0.500 0.500 1.0
Ni Ni18 1 0.000 0.500 0.700 1.0
Ni Ni19 1 0.000 0.500 0.901 1.0
[/CIF]
. | [] | null |
|
The structure described by NbMnP crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. Mn(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. P(1) is bonded in a 9-coordinate geometry to five equivalent Nb(1) and four equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.510
_cell_length_b 6.260
_cell_length_c 7.502
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 164.804
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.750 0.858 0.442 1.0
Mn Mn1 1 0.250 0.142 0.558 1.0
Mn Mn2 1 0.750 0.358 0.058 1.0
Mn Mn3 1 0.250 0.642 0.942 1.0
Nb Nb4 1 0.250 0.534 0.331 1.0
Nb Nb5 1 0.750 0.466 0.669 1.0
Nb Nb6 1 0.250 0.034 0.169 1.0
Nb Nb7 1 0.750 0.966 0.831 1.0
P P8 1 0.250 0.269 0.865 1.0
P P9 1 0.750 0.731 0.135 1.0
P P10 1 0.250 0.769 0.635 1.0
P P11 1 0.750 0.231 0.365 1.0
[/CIF]
. | The structure described by NbMnP crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 5-coordinate geometry to five equivalent P(1) atoms. Mn(1) is bonded to four equivalent P(1) atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. P(1) is bonded in a 9-coordinate geometry to five equivalent Nb(1) and four equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnNbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.510
_cell_length_b 6.260
_cell_length_c 7.502
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 164.804
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.750 0.858 0.442 1.0
Mn Mn1 1 0.250 0.142 0.558 1.0
Mn Mn2 1 0.750 0.358 0.058 1.0
Mn Mn3 1 0.250 0.642 0.942 1.0
Nb Nb4 1 0.250 0.534 0.331 1.0
Nb Nb5 1 0.750 0.466 0.669 1.0
Nb Nb6 1 0.250 0.034 0.169 1.0
Nb Nb7 1 0.750 0.966 0.831 1.0
P P8 1 0.250 0.269 0.865 1.0
P P9 1 0.750 0.731 0.135 1.0
P P10 1 0.250 0.769 0.635 1.0
P P11 1 0.750 0.231 0.365 1.0
[/CIF]
. | [] | null |
|
The material described by MgDy3 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Mg(1), four equivalent Dy(1), and four equivalent Dy(2) atoms to form distorted DyDy8Mg4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Mg4 cuboctahedra, edges with eight equivalent Dy(2)Dy12 cuboctahedra, edges with eight equivalent Dy(1)Dy8Mg4 cuboctahedra, faces with four equivalent Dy(2)Dy12 cuboctahedra, and faces with ten equivalent Dy(1)Dy8Mg4 cuboctahedra. In the second Dy site, Dy(2) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form DyDy12 cuboctahedra that share corners with four equivalent Dy(2)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Mg4 cuboctahedra, faces with eight equivalent Dy(2)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Mg4 cuboctahedra. is represented by the CIF card [CIF]
data_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.562
_cell_length_b 3.562
_cell_length_c 9.303
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 118.055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.500 0.500 0.765 1.0
Dy Dy1 1 0.000 0.000 0.500 1.0
Dy Dy2 1 0.500 0.500 0.235 1.0
Mg Mg3 1 0.000 0.000 0.000 1.0
[/CIF]
. | The material described by MgDy3 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Dy(1) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Mg(1), four equivalent Dy(1), and four equivalent Dy(2) atoms to form distorted DyDy8Mg4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Mg4 cuboctahedra, edges with eight equivalent Dy(2)Dy12 cuboctahedra, edges with eight equivalent Dy(1)Dy8Mg4 cuboctahedra, faces with four equivalent Dy(2)Dy12 cuboctahedra, and faces with ten equivalent Dy(1)Dy8Mg4 cuboctahedra. In the second Dy site, Dy(2) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form DyDy12 cuboctahedra that share corners with four equivalent Dy(2)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Mg4 cuboctahedra, faces with eight equivalent Dy(2)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Mg4 cuboctahedra. is represented by the CIF card [CIF]
data_Dy3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.562
_cell_length_b 3.562
_cell_length_c 9.303
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 118.055
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.500 0.500 0.765 1.0
Dy Dy1 1 0.000 0.000 0.500 1.0
Dy Dy2 1 0.500 0.500 0.235 1.0
Mg Mg3 1 0.000 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by LiFeSiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.732
_cell_length_b 5.732
_cell_length_c 8.064
_cell_angle_alpha 90.000
_cell_angle_beta 90.001
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_cell_volume 264.983
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.221 1.000 1.0
Li Li1 1 0.000 0.779 0.500 1.0
Li Li2 1 0.221 0.000 0.250 1.0
Li Li3 1 0.779 0.000 0.750 1.0
Fe Fe4 1 0.500 0.775 0.500 1.0
Fe Fe5 1 0.775 0.500 0.750 1.0
Fe Fe6 1 0.225 0.500 0.250 1.0
Fe Fe7 1 0.500 0.225 0.000 1.0
Si Si8 1 0.256 0.256 0.625 1.0
Si Si9 1 0.256 0.744 0.875 1.0
Si Si10 1 0.744 0.256 0.375 1.0
Si Si11 1 0.744 0.744 0.125 1.0
O O12 1 0.983 0.258 0.260 1.0
O O13 1 0.983 0.742 0.240 1.0
O O14 1 0.258 0.983 0.990 1.0
O O15 1 0.258 0.017 0.510 1.0
O O16 1 0.742 0.017 0.490 1.0
O O17 1 0.742 0.983 0.010 1.0
O O18 1 0.017 0.258 0.740 1.0
O O19 1 0.017 0.742 0.760 1.0
O O20 1 0.259 0.495 0.501 1.0
O O21 1 0.259 0.505 0.999 1.0
O O22 1 0.505 0.259 0.251 1.0
O O23 1 0.505 0.741 0.249 1.0
O O24 1 0.495 0.259 0.749 1.0
O O25 1 0.495 0.741 0.751 1.0
O O26 1 0.741 0.495 0.499 1.0
O O27 1 0.741 0.505 0.001 1.0
[/CIF]
. | The crystal structure described by LiFeSiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.732
_cell_length_b 5.732
_cell_length_c 8.064
_cell_angle_alpha 90.000
_cell_angle_beta 90.001
_cell_angle_gamma 89.999
_symmetry_Int_Tables_number 1
_cell_volume 264.983
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.221 1.000 1.0
Li Li1 1 0.000 0.779 0.500 1.0
Li Li2 1 0.221 0.000 0.250 1.0
Li Li3 1 0.779 0.000 0.750 1.0
Fe Fe4 1 0.500 0.775 0.500 1.0
Fe Fe5 1 0.775 0.500 0.750 1.0
Fe Fe6 1 0.225 0.500 0.250 1.0
Fe Fe7 1 0.500 0.225 0.000 1.0
Si Si8 1 0.256 0.256 0.625 1.0
Si Si9 1 0.256 0.744 0.875 1.0
Si Si10 1 0.744 0.256 0.375 1.0
Si Si11 1 0.744 0.744 0.125 1.0
O O12 1 0.983 0.258 0.260 1.0
O O13 1 0.983 0.742 0.240 1.0
O O14 1 0.258 0.983 0.990 1.0
O O15 1 0.258 0.017 0.510 1.0
O O16 1 0.742 0.017 0.490 1.0
O O17 1 0.742 0.983 0.010 1.0
O O18 1 0.017 0.258 0.740 1.0
O O19 1 0.017 0.742 0.760 1.0
O O20 1 0.259 0.495 0.501 1.0
O O21 1 0.259 0.505 0.999 1.0
O O22 1 0.505 0.259 0.251 1.0
O O23 1 0.505 0.741 0.249 1.0
O O24 1 0.495 0.259 0.749 1.0
O O25 1 0.495 0.741 0.751 1.0
O O26 1 0.741 0.495 0.499 1.0
O O27 1 0.741 0.505 0.001 1.0
[/CIF]
. | [] | null |
|
The material described by CdPbO6 crystallizes in the cubic Pn-3 space group. Cd(1) is bonded to six equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. Pb(1) is bonded to six equivalent O(1) atoms to form PbO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. O(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one Pb(1), and one O(1) atom. is represented by the CIF file [CIF]
data_CdPbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.889
_cell_length_b 7.889
_cell_length_c 7.889
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 490.945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.750 0.250 0.250 1.0
Cd Cd1 1 0.250 0.250 0.750 1.0
Cd Cd2 1 0.250 0.750 0.250 1.0
Cd Cd3 1 0.750 0.750 0.750 1.0
Pb Pb4 1 0.250 0.750 0.750 1.0
Pb Pb5 1 0.750 0.750 0.250 1.0
Pb Pb6 1 0.750 0.250 0.750 1.0
Pb Pb7 1 0.250 0.250 0.250 1.0
O O8 1 0.507 0.413 0.163 1.0
O O9 1 0.493 0.413 0.837 1.0
O O10 1 0.493 0.587 0.163 1.0
O O11 1 0.507 0.587 0.837 1.0
O O12 1 0.163 0.507 0.413 1.0
O O13 1 0.837 0.493 0.413 1.0
O O14 1 0.163 0.493 0.587 1.0
O O15 1 0.837 0.507 0.587 1.0
O O16 1 0.413 0.163 0.507 1.0
O O17 1 0.413 0.837 0.493 1.0
O O18 1 0.587 0.163 0.493 1.0
O O19 1 0.587 0.837 0.507 1.0
O O20 1 0.993 0.087 0.337 1.0
O O21 1 0.007 0.087 0.663 1.0
O O22 1 0.007 0.913 0.337 1.0
O O23 1 0.993 0.913 0.663 1.0
O O24 1 0.337 0.993 0.087 1.0
O O25 1 0.663 0.007 0.087 1.0
O O26 1 0.337 0.007 0.913 1.0
O O27 1 0.663 0.993 0.913 1.0
O O28 1 0.087 0.337 0.993 1.0
O O29 1 0.087 0.663 0.007 1.0
O O30 1 0.913 0.337 0.007 1.0
O O31 1 0.913 0.663 0.993 1.0
[/CIF]
. | The material described by CdPbO6 crystallizes in the cubic Pn-3 space group. Cd(1) is bonded to six equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. Pb(1) is bonded to six equivalent O(1) atoms to form PbO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. O(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one Pb(1), and one O(1) atom. is represented by the CIF file [CIF]
data_CdPbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.889
_cell_length_b 7.889
_cell_length_c 7.889
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 490.945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.750 0.250 0.250 1.0
Cd Cd1 1 0.250 0.250 0.750 1.0
Cd Cd2 1 0.250 0.750 0.250 1.0
Cd Cd3 1 0.750 0.750 0.750 1.0
Pb Pb4 1 0.250 0.750 0.750 1.0
Pb Pb5 1 0.750 0.750 0.250 1.0
Pb Pb6 1 0.750 0.250 0.750 1.0
Pb Pb7 1 0.250 0.250 0.250 1.0
O O8 1 0.507 0.413 0.163 1.0
O O9 1 0.493 0.413 0.837 1.0
O O10 1 0.493 0.587 0.163 1.0
O O11 1 0.507 0.587 0.837 1.0
O O12 1 0.163 0.507 0.413 1.0
O O13 1 0.837 0.493 0.413 1.0
O O14 1 0.163 0.493 0.587 1.0
O O15 1 0.837 0.507 0.587 1.0
O O16 1 0.413 0.163 0.507 1.0
O O17 1 0.413 0.837 0.493 1.0
O O18 1 0.587 0.163 0.493 1.0
O O19 1 0.587 0.837 0.507 1.0
O O20 1 0.993 0.087 0.337 1.0
O O21 1 0.007 0.087 0.663 1.0
O O22 1 0.007 0.913 0.337 1.0
O O23 1 0.993 0.913 0.663 1.0
O O24 1 0.337 0.993 0.087 1.0
O O25 1 0.663 0.007 0.087 1.0
O O26 1 0.337 0.007 0.913 1.0
O O27 1 0.663 0.993 0.913 1.0
O O28 1 0.087 0.337 0.993 1.0
O O29 1 0.087 0.663 0.007 1.0
O O30 1 0.913 0.337 0.007 1.0
O O31 1 0.913 0.663 0.993 1.0
[/CIF]
. | [] | null |
|
The structure described by RuN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Ru(1) is bonded to six equivalent N(1) atoms to form RuN6 octahedra that share corners with eight equivalent Ru(1)N6 octahedra, corners with six equivalent N(1)Ru3N tetrahedra, and edges with two equivalent Ru(1)N6 octahedra. The corner-sharing octahedral tilt angles are 68°. N(1) is bonded to three equivalent Ru(1) and one N(1) atom to form NRu3N tetrahedra that share corners with three equivalent Ru(1)N6 octahedra, corners with thirteen equivalent N(1)Ru3N tetrahedra, and an edgeedge with one N(1)Ru3N tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. is represented by the CIF card [CIF]
data_RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.717
_cell_length_b 4.113
_cell_length_c 4.931
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 55.112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.000 0.000 0.000 1.0
Ru Ru1 1 0.500 0.500 0.500 1.0
N N2 1 0.500 0.379 0.909 1.0
N N3 1 0.000 0.121 0.409 1.0
N N4 1 0.500 0.621 0.091 1.0
N N5 1 0.000 0.879 0.591 1.0
[/CIF]
. | The structure described by RuN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. Ru(1) is bonded to six equivalent N(1) atoms to form RuN6 octahedra that share corners with eight equivalent Ru(1)N6 octahedra, corners with six equivalent N(1)Ru3N tetrahedra, and edges with two equivalent Ru(1)N6 octahedra. The corner-sharing octahedral tilt angles are 68°. N(1) is bonded to three equivalent Ru(1) and one N(1) atom to form NRu3N tetrahedra that share corners with three equivalent Ru(1)N6 octahedra, corners with thirteen equivalent N(1)Ru3N tetrahedra, and an edgeedge with one N(1)Ru3N tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. is represented by the CIF card [CIF]
data_RuN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.717
_cell_length_b 4.113
_cell_length_c 4.931
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 55.112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru0 1 0.000 0.000 0.000 1.0
Ru Ru1 1 0.500 0.500 0.500 1.0
N N2 1 0.500 0.379 0.909 1.0
N N3 1 0.000 0.121 0.409 1.0
N N4 1 0.500 0.621 0.091 1.0
N N5 1 0.000 0.879 0.591 1.0
[/CIF]
. | [] | null |
|
The material structure described by PaPdTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a distorted body-centered cubic geometry to six equivalent Pd(1) and eight equivalent Te(1) atoms. Pd(1) is bonded in a 14-coordinate geometry to six equivalent Pa(1) and eight equivalent Te(1) atoms. Te(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Pd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PaTe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.164
_cell_length_b 5.164
_cell_length_c 5.164
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 97.346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.500 0.500 0.500 1.0
Te Te1 1 0.250 0.250 0.250 1.0
Te Te2 1 0.750 0.750 0.750 1.0
Pd Pd3 1 0.000 0.000 0.000 1.0
[/CIF]
. | The material structure described by PaPdTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. Pa(1) is bonded in a distorted body-centered cubic geometry to six equivalent Pd(1) and eight equivalent Te(1) atoms. Pd(1) is bonded in a 14-coordinate geometry to six equivalent Pa(1) and eight equivalent Te(1) atoms. Te(1) is bonded in a body-centered cubic geometry to four equivalent Pa(1) and four equivalent Pd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PaTe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.164
_cell_length_b 5.164
_cell_length_c 5.164
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 97.346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.500 0.500 0.500 1.0
Te Te1 1 0.250 0.250 0.250 1.0
Te Te2 1 0.750 0.750 0.750 1.0
Pd Pd3 1 0.000 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The material described by Mg6WSn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Sn(1) atoms to form distorted MgMg8Sn2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10W2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent W(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Sn(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Sn(1)Mg10W2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, and faces with six equivalent W(1)Mg10Sn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. W(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form WMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10W2 cuboctahedra, corners with six equivalent W(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent Sn(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms to form SnMg10W2 cuboctahedra that share corners with four equivalent W(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10W2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent W(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6SnW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.105
_cell_length_b 5.946
_cell_length_c 6.169
_cell_angle_alpha 118.809
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 164.083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.500 0.669 0.835 1.0
Mg Mg1 1 0.500 0.166 0.835 1.0
Mg Mg2 1 0.000 0.821 0.170 1.0
Mg Mg3 1 1.000 0.349 0.170 1.0
Mg Mg4 1 0.000 0.335 0.670 1.0
Mg Mg5 1 0.000 0.824 0.647 1.0
Sn Sn6 1 0.500 0.168 0.336 1.0
W W7 1 0.500 0.668 0.336 1.0
[/CIF]
. | The material described by Mg6WSn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Sn(1) atoms to form distorted MgMg8Sn2W2 cuboctahedra that share corners with four equivalent W(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Mg10W2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent W(1)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent W(1), and two equivalent Sn(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Sn(1)Mg10W2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, and faces with six equivalent W(1)Mg10Sn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms. W(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form WMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Mg10W2 cuboctahedra, corners with six equivalent W(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent Sn(1)Mg10W2 cuboctahedra, edges with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent W(1) atoms to form SnMg10W2 cuboctahedra that share corners with four equivalent W(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Mg10W2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Sn2W2 cuboctahedra, edges with two equivalent W(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent W(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10W2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Sn2W2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6SnW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.105
_cell_length_b 5.946
_cell_length_c 6.169
_cell_angle_alpha 118.809
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 164.083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.500 0.669 0.835 1.0
Mg Mg1 1 0.500 0.166 0.835 1.0
Mg Mg2 1 0.000 0.821 0.170 1.0
Mg Mg3 1 1.000 0.349 0.170 1.0
Mg Mg4 1 0.000 0.335 0.670 1.0
Mg Mg5 1 0.000 0.824 0.647 1.0
Sn Sn6 1 0.500 0.168 0.336 1.0
W W7 1 0.500 0.668 0.336 1.0
[/CIF]
. | [] | null |
|
The structure described by SmTi4ZnO12 crystallizes in the orthorhombic Amm2 space group. Sm(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-43°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sm(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTi4ZnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.316
_cell_length_b 5.316
_cell_length_c 7.865
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.257
_symmetry_Int_Tables_number 1
_cell_volume 222.304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.533 0.467 0.500 1.0
Ti Ti1 1 0.495 0.987 0.233 1.0
Ti Ti2 1 0.495 0.987 0.767 1.0
Ti Ti3 1 0.013 0.505 0.767 1.0
Ti Ti4 1 0.013 0.505 0.233 1.0
Zn Zn5 1 0.983 0.017 0.000 1.0
O O6 1 0.294 0.300 0.269 1.0
O O7 1 0.700 0.706 0.269 1.0
O O8 1 0.700 0.706 0.731 1.0
O O9 1 0.294 0.300 0.731 1.0
O O10 1 0.180 0.820 0.179 1.0
O O11 1 0.768 0.232 0.293 1.0
O O12 1 0.768 0.232 0.707 1.0
O O13 1 0.180 0.820 0.821 1.0
O O14 1 0.599 0.012 0.000 1.0
O O15 1 0.453 0.949 0.500 1.0
O O16 1 0.988 0.401 0.000 1.0
O O17 1 0.051 0.547 0.500 1.0
[/CIF]
. | The structure described by SmTi4ZnO12 crystallizes in the orthorhombic Amm2 space group. Sm(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 16-43°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sm(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Sm(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmTi4ZnO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.316
_cell_length_b 5.316
_cell_length_c 7.865
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.257
_symmetry_Int_Tables_number 1
_cell_volume 222.304
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.533 0.467 0.500 1.0
Ti Ti1 1 0.495 0.987 0.233 1.0
Ti Ti2 1 0.495 0.987 0.767 1.0
Ti Ti3 1 0.013 0.505 0.767 1.0
Ti Ti4 1 0.013 0.505 0.233 1.0
Zn Zn5 1 0.983 0.017 0.000 1.0
O O6 1 0.294 0.300 0.269 1.0
O O7 1 0.700 0.706 0.269 1.0
O O8 1 0.700 0.706 0.731 1.0
O O9 1 0.294 0.300 0.731 1.0
O O10 1 0.180 0.820 0.179 1.0
O O11 1 0.768 0.232 0.293 1.0
O O12 1 0.768 0.232 0.707 1.0
O O13 1 0.180 0.820 0.821 1.0
O O14 1 0.599 0.012 0.000 1.0
O O15 1 0.453 0.949 0.500 1.0
O O16 1 0.988 0.401 0.000 1.0
O O17 1 0.051 0.547 0.500 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Co2PS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one P(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CoPS5 octahedra that share corners with four equivalent Co(1)PS5 octahedra, corners with eight equivalent Co(2)P2S4 octahedra, a cornercorner with one P(1)Co3S tetrahedra, a cornercorner with one S(2)Co3P tetrahedra, corners with two equivalent S(1)Co3S tetrahedra, and corners with two equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Co site, Co(2) is bonded to two equivalent P(1), one S(1), one S(3), and two equivalent S(2) atoms to form CoP2S4 octahedra that share corners with four equivalent Co(2)P2S4 octahedra, corners with eight equivalent Co(1)PS5 octahedra, a cornercorner with one S(1)Co3S tetrahedra, a cornercorner with one S(3)Co3S tetrahedra, corners with two equivalent P(1)Co3S tetrahedra, and corners with two equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. P(1) is bonded to one Co(1), two equivalent Co(2), and one S(2) atom to form PCo3S tetrahedra that share a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent P(1)Co3S tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Co(2), two equivalent Co(1), and one S(3) atom to form distorted SCo3S tetrahedra that share a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(1)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the second S site, S(2) is bonded to one Co(1), two equivalent Co(2), and one P(1) atom to form SCo3P tetrahedra that share a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent S(2)Co3P tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent P(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the third S site, S(3) is bonded to one Co(2), two equivalent Co(1), and one S(1) atom to form distorted SCo3S tetrahedra that share a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(3)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF card [CIF]
data_Co2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.464
_cell_length_b 5.431
_cell_length_c 5.484
_cell_angle_alpha 89.659
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 162.742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.501 0.496 0.752 1.0
Co Co1 1 0.001 0.504 0.248 1.0
Co Co2 1 0.497 0.999 0.245 1.0
Co Co3 1 0.997 0.001 0.755 1.0
P P4 1 0.115 0.888 0.133 1.0
P P5 1 0.615 0.112 0.867 1.0
S S6 1 0.886 0.617 0.638 1.0
S S7 1 0.386 0.383 0.362 1.0
S S8 1 0.887 0.112 0.363 1.0
S S9 1 0.387 0.888 0.637 1.0
S S10 1 0.113 0.383 0.864 1.0
S S11 1 0.613 0.617 0.136 1.0
[/CIF]
. | The crystal structure described by Co2PS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one P(1), one S(2), two equivalent S(1), and two equivalent S(3) atoms to form CoPS5 octahedra that share corners with four equivalent Co(1)PS5 octahedra, corners with eight equivalent Co(2)P2S4 octahedra, a cornercorner with one P(1)Co3S tetrahedra, a cornercorner with one S(2)Co3P tetrahedra, corners with two equivalent S(1)Co3S tetrahedra, and corners with two equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. In the second Co site, Co(2) is bonded to two equivalent P(1), one S(1), one S(3), and two equivalent S(2) atoms to form CoP2S4 octahedra that share corners with four equivalent Co(2)P2S4 octahedra, corners with eight equivalent Co(1)PS5 octahedra, a cornercorner with one S(1)Co3S tetrahedra, a cornercorner with one S(3)Co3S tetrahedra, corners with two equivalent P(1)Co3S tetrahedra, and corners with two equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. P(1) is bonded to one Co(1), two equivalent Co(2), and one S(2) atom to form PCo3S tetrahedra that share a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent P(1)Co3S tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent S(2)Co3P tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Co(2), two equivalent Co(1), and one S(3) atom to form distorted SCo3S tetrahedra that share a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(1)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(3)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the second S site, S(2) is bonded to one Co(1), two equivalent Co(2), and one P(1) atom to form SCo3P tetrahedra that share a cornercorner with one Co(1)PS5 octahedra, corners with two equivalent Co(2)P2S4 octahedra, corners with two equivalent S(2)Co3P tetrahedra, corners with four equivalent S(1)Co3S tetrahedra, corners with four equivalent S(3)Co3S tetrahedra, and corners with five equivalent P(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the third S site, S(3) is bonded to one Co(2), two equivalent Co(1), and one S(1) atom to form distorted SCo3S tetrahedra that share a cornercorner with one Co(2)P2S4 octahedra, corners with two equivalent Co(1)PS5 octahedra, corners with two equivalent S(3)Co3S tetrahedra, corners with four equivalent P(1)Co3S tetrahedra, corners with four equivalent S(2)Co3P tetrahedra, and corners with five equivalent S(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF card [CIF]
data_Co2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.464
_cell_length_b 5.431
_cell_length_c 5.484
_cell_angle_alpha 89.659
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 162.742
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.501 0.496 0.752 1.0
Co Co1 1 0.001 0.504 0.248 1.0
Co Co2 1 0.497 0.999 0.245 1.0
Co Co3 1 0.997 0.001 0.755 1.0
P P4 1 0.115 0.888 0.133 1.0
P P5 1 0.615 0.112 0.867 1.0
S S6 1 0.886 0.617 0.638 1.0
S S7 1 0.386 0.383 0.362 1.0
S S8 1 0.887 0.112 0.363 1.0
S S9 1 0.387 0.888 0.637 1.0
S S10 1 0.113 0.383 0.864 1.0
S S11 1 0.613 0.617 0.136 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by TbTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.778
_cell_length_b 3.778
_cell_length_c 3.778
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 53.945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.000 0.000 0.000 1.0
Tl Tl1 1 0.500 0.500 0.500 1.0
[/CIF]
. | The crystal structure described by TbTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Tb(1) is bonded in a body-centered cubic geometry to eight equivalent Tl(1) atoms. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.778
_cell_length_b 3.778
_cell_length_c 3.778
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 53.945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.000 0.000 0.000 1.0
Tl Tl1 1 0.500 0.500 0.500 1.0
[/CIF]
. | [] | null |
|
The structure described by (CeAs(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure consists of two ammonia atoms inside a CeAs(O2F)2 framework. In the CeAs(O2F)2 framework, Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent F(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ce(1) and one As(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAsN(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.016
_cell_length_b 5.981
_cell_length_c 7.361
_cell_angle_alpha 90.000
_cell_angle_beta 112.593
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 285.195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.387 0.750 0.319 1.0
Ce Ce1 1 0.613 0.250 0.681 1.0
As As2 1 0.775 0.750 0.044 1.0
As As3 1 0.225 0.250 0.956 1.0
N N4 1 0.051 0.750 0.678 1.0
N N5 1 0.949 0.250 0.322 1.0
O O6 1 0.002 0.750 0.248 1.0
O O7 1 0.998 0.250 0.752 1.0
O O8 1 0.761 0.981 0.901 1.0
O O9 1 0.239 0.481 0.099 1.0
O O10 1 0.239 0.019 0.099 1.0
O O11 1 0.761 0.519 0.901 1.0
O O12 1 0.565 0.750 0.107 1.0
O O13 1 0.435 0.250 0.893 1.0
F F14 1 0.654 0.004 0.456 1.0
F F15 1 0.346 0.504 0.544 1.0
F F16 1 0.346 0.996 0.544 1.0
F F17 1 0.654 0.496 0.456 1.0
[/CIF]
. | The structure described by (CeAs(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure consists of two ammonia atoms inside a CeAs(O2F)2 framework. In the CeAs(O2F)2 framework, Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent F(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ce(1) and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ce(1) and one As(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAsN(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.016
_cell_length_b 5.981
_cell_length_c 7.361
_cell_angle_alpha 90.000
_cell_angle_beta 112.593
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 285.195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.387 0.750 0.319 1.0
Ce Ce1 1 0.613 0.250 0.681 1.0
As As2 1 0.775 0.750 0.044 1.0
As As3 1 0.225 0.250 0.956 1.0
N N4 1 0.051 0.750 0.678 1.0
N N5 1 0.949 0.250 0.322 1.0
O O6 1 0.002 0.750 0.248 1.0
O O7 1 0.998 0.250 0.752 1.0
O O8 1 0.761 0.981 0.901 1.0
O O9 1 0.239 0.481 0.099 1.0
O O10 1 0.239 0.019 0.099 1.0
O O11 1 0.761 0.519 0.901 1.0
O O12 1 0.565 0.750 0.107 1.0
O O13 1 0.435 0.250 0.893 1.0
F F14 1 0.654 0.004 0.456 1.0
F F15 1 0.346 0.504 0.544 1.0
F F16 1 0.346 0.996 0.544 1.0
F F17 1 0.654 0.496 0.456 1.0
[/CIF]
. | [] | null |
|
The material structure described by Ca(SnO2)4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Sn site, Sn(2) is bonded to one O(4), one O(8), and two equivalent O(3) atoms to form distorted SnO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, and corners with two equivalent Sn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. In the third Sn site, Sn(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, and edges with two equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the fourth Sn site, Sn(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Sn(3) and two equivalent Sn(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Sn(1) and two equivalent Sn(3) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Sn(4), and two equivalent Sn(2) atoms. In the fourth O site, O(4) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form distorted OCaSn3 trigonal pyramids that share corners with two equivalent O(4)CaSn3 trigonal pyramids and edges with two equivalent O(7)Ca2Sn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Sn(4) and two equivalent Sn(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Sn(3) atom. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Sn(1), and two equivalent Sn(4) atoms to form distorted OCa2Sn3 trigonal bipyramids that share edges with two equivalent O(7)Ca2Sn3 trigonal bipyramids and edges with two equivalent O(4)CaSn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(3) atoms. is represented by the CIF card [CIF]
data_Ca(SnO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.835
_cell_length_b 7.835
_cell_length_c 10.020
_cell_angle_alpha 54.014
_cell_angle_beta 54.014
_cell_angle_gamma 24.174
_symmetry_Int_Tables_number 1
_cell_volume 201.326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.638 0.638 0.826 1.0
Sn Sn1 1 0.370 0.370 0.433 1.0
Sn Sn2 1 0.890 0.890 0.783 1.0
Sn Sn3 1 0.150 0.150 0.156 1.0
Sn Sn4 1 0.664 0.664 0.480 1.0
O O5 1 0.133 0.133 0.389 1.0
O O6 1 0.535 0.535 0.257 1.0
O O7 1 0.514 0.514 0.718 1.0
O O8 1 0.865 0.865 0.570 1.0
O O9 1 0.836 0.836 0.328 1.0
O O10 1 0.162 0.162 0.943 1.0
O O11 1 0.195 0.195 0.600 1.0
O O12 1 0.753 0.753 0.087 1.0
[/CIF]
. | The material structure described by Ca(SnO2)4 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Sn site, Sn(2) is bonded to one O(4), one O(8), and two equivalent O(3) atoms to form distorted SnO4 tetrahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, and corners with two equivalent Sn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. In the third Sn site, Sn(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form SnO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra, corners with two equivalent Sn(4)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, and edges with two equivalent Sn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the fourth Sn site, Sn(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent Sn(3)O6 octahedra, corners with two equivalent Sn(2)O4 tetrahedra, edges with two equivalent Sn(1)O6 octahedra, and edges with two equivalent Sn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Sn(3) and two equivalent Sn(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Sn(1) and two equivalent Sn(3) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Sn(4), and two equivalent Sn(2) atoms. In the fourth O site, O(4) is bonded to one Ca(1), one Sn(2), and two equivalent Sn(1) atoms to form distorted OCaSn3 trigonal pyramids that share corners with two equivalent O(4)CaSn3 trigonal pyramids and edges with two equivalent O(7)Ca2Sn3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Sn(4) and two equivalent Sn(1) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Sn(3) atom. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Sn(1), and two equivalent Sn(4) atoms to form distorted OCa2Sn3 trigonal bipyramids that share edges with two equivalent O(7)Ca2Sn3 trigonal bipyramids and edges with two equivalent O(4)CaSn3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Sn(2) and two equivalent Sn(3) atoms. is represented by the CIF card [CIF]
data_Ca(SnO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.835
_cell_length_b 7.835
_cell_length_c 10.020
_cell_angle_alpha 54.014
_cell_angle_beta 54.014
_cell_angle_gamma 24.174
_symmetry_Int_Tables_number 1
_cell_volume 201.326
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.638 0.638 0.826 1.0
Sn Sn1 1 0.370 0.370 0.433 1.0
Sn Sn2 1 0.890 0.890 0.783 1.0
Sn Sn3 1 0.150 0.150 0.156 1.0
Sn Sn4 1 0.664 0.664 0.480 1.0
O O5 1 0.133 0.133 0.389 1.0
O O6 1 0.535 0.535 0.257 1.0
O O7 1 0.514 0.514 0.718 1.0
O O8 1 0.865 0.865 0.570 1.0
O O9 1 0.836 0.836 0.328 1.0
O O10 1 0.162 0.162 0.943 1.0
O O11 1 0.195 0.195 0.600 1.0
O O12 1 0.753 0.753 0.087 1.0
[/CIF]
. | [] | null |
|
The structure described by Na7In3Se8 crystallizes in the triclinic P-1 space group. There are seven inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), one Se(7), and three equivalent Se(1) atoms. In the second Na site, Na(2) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(8) atom to form distorted NaSe5 square pyramids that share corners with three equivalent Na(5)Se6 octahedra, a cornercorner with one Na(3)Se6 square pyramid, corners with two equivalent Na(7)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(3)Se4 tetrahedra, an edgeedge with one Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-53°. In the third Na site, Na(3) is bonded to one Se(2), one Se(3), one Se(6), one Se(7), and two equivalent Se(8) atoms to form distorted NaSe6 square pyramids that share corners with two equivalent Na(5)Se6 octahedra, a cornercorner with one Na(2)Se5 square pyramid, corners with two equivalent Na(3)Se6 square pyramids, corners with two equivalent Na(7)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, edges with three equivalent Na(4)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, an edgeedge with one Na(7)Se4 tetrahedra, an edgeedge with one In(2)Se4 tetrahedra, an edgeedge with one In(3)Se4 tetrahedra, and a faceface with one Na(5)Se6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the fourth Na site, Na(4) is bonded to one Se(5), one Se(6), one Se(8), and three equivalent Se(3) atoms to form distorted NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Na(5)Se6 octahedra, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, a cornercorner with one In(2)Se4 tetrahedra, corners with three equivalent In(3)Se4 tetrahedra, edges with two equivalent Na(4)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, edges with three equivalent Na(3)Se6 square pyramids, an edgeedge with one In(3)Se4 tetrahedra, and edges with two equivalent Na(7)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-59°. In the fifth Na site, Na(5) is bonded to one Se(1), one Se(4), one Se(6), one Se(8), and two equivalent Se(7) atoms to form distorted NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, an edgeedge with one Na(7)Se4 tetrahedra, an edgeedge with one In(1)Se4 tetrahedra, edges with two equivalent In(2)Se4 tetrahedra, and a faceface with one Na(3)Se6 square pyramid. The corner-sharing octahedral tilt angles range from 35-59°. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(6), and two equivalent Se(5) atoms. In the seventh Na site, Na(7) is bonded to one Se(3), one Se(4), one Se(6), and one Se(8) atom to form distorted NaSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, a cornercorner with one Na(5)Se6 octahedra, corners with two equivalent Na(2)Se5 square pyramids, corners with two equivalent Na(3)Se6 square pyramids, a cornercorner with one In(2)Se4 tetrahedra, a cornercorner with one In(3)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-77°. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, a cornercorner with one Na(5)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one In(2)Se4 tetrahedra, a cornercorner with one In(3)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, and an edgeedge with one Na(7)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the second In site, In(2) is bonded to one Se(1), one Se(8), and two equivalent Se(7) atoms to form InSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, corners with two equivalent Na(5)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, edges with two equivalent Na(5)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the third In site, In(3) is bonded to one Se(2), one Se(3), and two equivalent Se(5) atoms to form InSe4 tetrahedra that share corners with three equivalent Na(4)Se6 octahedra, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, an edgeedge with one Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(3)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-66°. There are eight inequivalent Se sites. In the first Se site, Se(7) is bonded to one Na(1), one Na(3), two equivalent Na(5), and two equivalent In(2) atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one Se(4)Na5In pentagonal pyramid, a cornercorner with one Se(6)Na5In pentagonal pyramid, an edgeedge with one Se(4)Na5In pentagonal pyramid, an edgeedge with one Se(6)Na5In pentagonal pyramid, and edges with two equivalent Se(7)Na4In2 pentagonal pyramids. In the second Se site, Se(8) is bonded in a 7-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(7), two equivalent Na(3), and one In(2) atom. In the third Se site, Se(1) is bonded in a 7-coordinate geometry to one Na(2), one Na(5), three equivalent Na(1), one In(1), and one In(2) atom. In the fourth Se site, Se(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), one In(1), and one In(3) atom. In the fifth Se site, Se(3) is bonded in a 7-coordinate geometry to one Na(3), one Na(6), one Na(7), three equivalent Na(4), and one In(3) atom. In the sixth Se site, Se(4) is bonded to one Na(1), one Na(2), one Na(5), one Na(6), one Na(7), and one In(1) atom to form distorted SeNa5In pentagonal pyramids that share a cornercorner with one Se(5)Na4In2 pentagonal pyramid, a cornercorner with one Se(7)Na4In2 pentagonal pyramid, an edgeedge with one Se(5)Na4In2 pentagonal pyramid, an edgeedge with one Se(7)Na4In2 pentagonal pyramid, and edges with two equivalent Se(6)Na5In pentagonal pyramids. In the seventh Se site, Se(5) is bonded to one Na(2), one Na(4), two equivalent Na(6), and two equivalent In(3) atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one Se(4)Na5In pentagonal pyramid, a cornercorner with one Se(6)Na5In pentagonal pyramid, an edgeedge with one Se(4)Na5In pentagonal pyramid, an edgeedge with one Se(6)Na5In pentagonal pyramid, and edges with two equivalent Se(5)Na4In2 pentagonal pyramids. In the eighth Se site, Se(6) is bonded to one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), and one In(1) atom to form distorted SeNa5In pentagonal pyramids that share a cornercorner with one Se(5)Na4In2 pentagonal pyramid, a cornercorner with one Se(7)Na4In2 pentagonal pyramid, an edgeedge with one Se(5)Na4In2 pentagonal pyramid, an edgeedge with one Se(7)Na4In2 pentagonal pyramid, and edges with two equivalent Se(4)Na5In pentagonal pyramids. is represented by the CIF card [CIF]
data_Na7In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.703
_cell_length_b 10.451
_cell_length_c 13.542
_cell_angle_alpha 91.570
_cell_angle_beta 90.044
_cell_angle_gamma 90.229
_symmetry_Int_Tables_number 1
_cell_volume 948.352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.745 0.128 0.484 1.0
Na Na1 1 0.255 0.872 0.516 1.0
Na Na2 1 0.280 0.109 0.274 1.0
Na Na3 1 0.720 0.891 0.726 1.0
Na Na4 1 0.732 0.386 0.234 1.0
Na Na5 1 0.268 0.614 0.766 1.0
Na Na6 1 0.254 0.360 0.020 1.0
Na Na7 1 0.746 0.640 0.980 1.0
Na Na8 1 0.482 0.623 0.366 1.0
Na Na9 1 0.518 0.377 0.634 1.0
Na Na10 1 0.478 0.860 0.124 1.0
Na Na11 1 0.522 0.140 0.876 1.0
Na Na12 1 0.146 0.626 0.178 1.0
Na Na13 1 0.854 0.374 0.822 1.0
In In14 1 0.128 0.156 0.695 1.0
In In15 1 0.872 0.844 0.305 1.0
In In16 1 0.137 0.382 0.435 1.0
In In17 1 0.863 0.618 0.565 1.0
In In18 1 0.135 0.888 0.926 1.0
In In19 1 0.865 0.112 0.074 1.0
Se Se20 1 0.258 0.167 0.509 1.0
Se Se21 1 0.742 0.833 0.491 1.0
Se Se22 1 0.254 0.925 0.744 1.0
Se Se23 1 0.746 0.075 0.256 1.0
Se Se24 1 0.254 0.668 0.977 1.0
Se Se25 1 0.746 0.332 0.023 1.0
Se Se26 1 0.749 0.158 0.694 1.0
Se Se27 1 0.251 0.842 0.306 1.0
Se Se28 1 0.251 0.077 0.048 1.0
Se Se29 1 0.749 0.923 0.952 1.0
Se Se30 1 0.273 0.338 0.804 1.0
Se Se31 1 0.727 0.662 0.196 1.0
Se Se32 1 0.750 0.418 0.453 1.0
Se Se33 1 0.250 0.582 0.547 1.0
Se Se34 1 0.262 0.386 0.257 1.0
Se Se35 1 0.738 0.614 0.743 1.0
[/CIF]
. | The structure described by Na7In3Se8 crystallizes in the triclinic P-1 space group. There are seven inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(4), one Se(7), and three equivalent Se(1) atoms. In the second Na site, Na(2) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(8) atom to form distorted NaSe5 square pyramids that share corners with three equivalent Na(5)Se6 octahedra, a cornercorner with one Na(3)Se6 square pyramid, corners with two equivalent Na(7)Se4 tetrahedra, corners with three equivalent In(1)Se4 tetrahedra, corners with three equivalent In(3)Se4 tetrahedra, an edgeedge with one Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-53°. In the third Na site, Na(3) is bonded to one Se(2), one Se(3), one Se(6), one Se(7), and two equivalent Se(8) atoms to form distorted NaSe6 square pyramids that share corners with two equivalent Na(5)Se6 octahedra, a cornercorner with one Na(2)Se5 square pyramid, corners with two equivalent Na(3)Se6 square pyramids, corners with two equivalent Na(7)Se4 tetrahedra, corners with two equivalent In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, edges with three equivalent Na(4)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, an edgeedge with one Na(7)Se4 tetrahedra, an edgeedge with one In(2)Se4 tetrahedra, an edgeedge with one In(3)Se4 tetrahedra, and a faceface with one Na(5)Se6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the fourth Na site, Na(4) is bonded to one Se(5), one Se(6), one Se(8), and three equivalent Se(3) atoms to form distorted NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Na(5)Se6 octahedra, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, a cornercorner with one In(2)Se4 tetrahedra, corners with three equivalent In(3)Se4 tetrahedra, edges with two equivalent Na(4)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, edges with three equivalent Na(3)Se6 square pyramids, an edgeedge with one In(3)Se4 tetrahedra, and edges with two equivalent Na(7)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-59°. In the fifth Na site, Na(5) is bonded to one Se(1), one Se(4), one Se(6), one Se(8), and two equivalent Se(7) atoms to form distorted NaSe6 octahedra that share corners with two equivalent Na(4)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, corners with two equivalent In(2)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, an edgeedge with one Na(7)Se4 tetrahedra, an edgeedge with one In(1)Se4 tetrahedra, edges with two equivalent In(2)Se4 tetrahedra, and a faceface with one Na(3)Se6 square pyramid. The corner-sharing octahedral tilt angles range from 35-59°. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(4), one Se(6), and two equivalent Se(5) atoms. In the seventh Na site, Na(7) is bonded to one Se(3), one Se(4), one Se(6), and one Se(8) atom to form distorted NaSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, a cornercorner with one Na(5)Se6 octahedra, corners with two equivalent Na(2)Se5 square pyramids, corners with two equivalent Na(3)Se6 square pyramids, a cornercorner with one In(2)Se4 tetrahedra, a cornercorner with one In(3)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, edges with two equivalent Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-77°. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(2), one Se(4), and one Se(6) atom to form InSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, a cornercorner with one Na(5)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one In(2)Se4 tetrahedra, a cornercorner with one In(3)Se4 tetrahedra, an edgeedge with one Na(5)Se6 octahedra, and an edgeedge with one Na(7)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-57°. In the second In site, In(2) is bonded to one Se(1), one Se(8), and two equivalent Se(7) atoms to form InSe4 tetrahedra that share a cornercorner with one Na(4)Se6 octahedra, corners with two equivalent Na(5)Se6 octahedra, corners with two equivalent Na(3)Se6 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, edges with two equivalent Na(5)Se6 octahedra, an edgeedge with one Na(2)Se5 square pyramid, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(2)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-55°. In the third In site, In(3) is bonded to one Se(2), one Se(3), and two equivalent Se(5) atoms to form InSe4 tetrahedra that share corners with three equivalent Na(4)Se6 octahedra, corners with three equivalent Na(2)Se5 square pyramids, a cornercorner with one Na(7)Se4 tetrahedra, a cornercorner with one In(1)Se4 tetrahedra, an edgeedge with one Na(4)Se6 octahedra, an edgeedge with one Na(3)Se6 square pyramid, and an edgeedge with one In(3)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-66°. There are eight inequivalent Se sites. In the first Se site, Se(7) is bonded to one Na(1), one Na(3), two equivalent Na(5), and two equivalent In(2) atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one Se(4)Na5In pentagonal pyramid, a cornercorner with one Se(6)Na5In pentagonal pyramid, an edgeedge with one Se(4)Na5In pentagonal pyramid, an edgeedge with one Se(6)Na5In pentagonal pyramid, and edges with two equivalent Se(7)Na4In2 pentagonal pyramids. In the second Se site, Se(8) is bonded in a 7-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(7), two equivalent Na(3), and one In(2) atom. In the third Se site, Se(1) is bonded in a 7-coordinate geometry to one Na(2), one Na(5), three equivalent Na(1), one In(1), and one In(2) atom. In the fourth Se site, Se(2) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), one Na(6), one In(1), and one In(3) atom. In the fifth Se site, Se(3) is bonded in a 7-coordinate geometry to one Na(3), one Na(6), one Na(7), three equivalent Na(4), and one In(3) atom. In the sixth Se site, Se(4) is bonded to one Na(1), one Na(2), one Na(5), one Na(6), one Na(7), and one In(1) atom to form distorted SeNa5In pentagonal pyramids that share a cornercorner with one Se(5)Na4In2 pentagonal pyramid, a cornercorner with one Se(7)Na4In2 pentagonal pyramid, an edgeedge with one Se(5)Na4In2 pentagonal pyramid, an edgeedge with one Se(7)Na4In2 pentagonal pyramid, and edges with two equivalent Se(6)Na5In pentagonal pyramids. In the seventh Se site, Se(5) is bonded to one Na(2), one Na(4), two equivalent Na(6), and two equivalent In(3) atoms to form distorted SeNa4In2 pentagonal pyramids that share a cornercorner with one Se(4)Na5In pentagonal pyramid, a cornercorner with one Se(6)Na5In pentagonal pyramid, an edgeedge with one Se(4)Na5In pentagonal pyramid, an edgeedge with one Se(6)Na5In pentagonal pyramid, and edges with two equivalent Se(5)Na4In2 pentagonal pyramids. In the eighth Se site, Se(6) is bonded to one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), and one In(1) atom to form distorted SeNa5In pentagonal pyramids that share a cornercorner with one Se(5)Na4In2 pentagonal pyramid, a cornercorner with one Se(7)Na4In2 pentagonal pyramid, an edgeedge with one Se(5)Na4In2 pentagonal pyramid, an edgeedge with one Se(7)Na4In2 pentagonal pyramid, and edges with two equivalent Se(4)Na5In pentagonal pyramids. is represented by the CIF card [CIF]
data_Na7In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.703
_cell_length_b 10.451
_cell_length_c 13.542
_cell_angle_alpha 91.570
_cell_angle_beta 90.044
_cell_angle_gamma 90.229
_symmetry_Int_Tables_number 1
_cell_volume 948.352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.745 0.128 0.484 1.0
Na Na1 1 0.255 0.872 0.516 1.0
Na Na2 1 0.280 0.109 0.274 1.0
Na Na3 1 0.720 0.891 0.726 1.0
Na Na4 1 0.732 0.386 0.234 1.0
Na Na5 1 0.268 0.614 0.766 1.0
Na Na6 1 0.254 0.360 0.020 1.0
Na Na7 1 0.746 0.640 0.980 1.0
Na Na8 1 0.482 0.623 0.366 1.0
Na Na9 1 0.518 0.377 0.634 1.0
Na Na10 1 0.478 0.860 0.124 1.0
Na Na11 1 0.522 0.140 0.876 1.0
Na Na12 1 0.146 0.626 0.178 1.0
Na Na13 1 0.854 0.374 0.822 1.0
In In14 1 0.128 0.156 0.695 1.0
In In15 1 0.872 0.844 0.305 1.0
In In16 1 0.137 0.382 0.435 1.0
In In17 1 0.863 0.618 0.565 1.0
In In18 1 0.135 0.888 0.926 1.0
In In19 1 0.865 0.112 0.074 1.0
Se Se20 1 0.258 0.167 0.509 1.0
Se Se21 1 0.742 0.833 0.491 1.0
Se Se22 1 0.254 0.925 0.744 1.0
Se Se23 1 0.746 0.075 0.256 1.0
Se Se24 1 0.254 0.668 0.977 1.0
Se Se25 1 0.746 0.332 0.023 1.0
Se Se26 1 0.749 0.158 0.694 1.0
Se Se27 1 0.251 0.842 0.306 1.0
Se Se28 1 0.251 0.077 0.048 1.0
Se Se29 1 0.749 0.923 0.952 1.0
Se Se30 1 0.273 0.338 0.804 1.0
Se Se31 1 0.727 0.662 0.196 1.0
Se Se32 1 0.750 0.418 0.453 1.0
Se Se33 1 0.250 0.582 0.547 1.0
Se Se34 1 0.262 0.386 0.257 1.0
Se Se35 1 0.738 0.614 0.743 1.0
[/CIF]
. | [] | null |
|
The material described by PbCrO4 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cr(1) and one Pb(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.874
_cell_length_b 7.734
_cell_length_c 8.304
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 377.248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.250 0.170 0.051 1.0
Cr Cr1 1 0.750 0.670 0.449 1.0
Cr Cr2 1 0.750 0.830 0.949 1.0
Cr Cr3 1 0.250 0.330 0.551 1.0
Pb Pb4 1 0.250 0.702 0.205 1.0
Pb Pb5 1 0.750 0.298 0.795 1.0
Pb Pb6 1 0.750 0.202 0.295 1.0
Pb Pb7 1 0.250 0.798 0.705 1.0
O O8 1 0.250 0.022 0.195 1.0
O O9 1 0.750 0.978 0.805 1.0
O O10 1 0.750 0.522 0.305 1.0
O O11 1 0.250 0.478 0.695 1.0
O O12 1 0.250 0.078 0.872 1.0
O O13 1 0.750 0.922 0.128 1.0
O O14 1 0.750 0.578 0.628 1.0
O O15 1 0.250 0.422 0.372 1.0
O O16 1 0.010 0.289 0.067 1.0
O O17 1 0.510 0.711 0.933 1.0
O O18 1 0.990 0.789 0.433 1.0
O O19 1 0.490 0.211 0.567 1.0
O O20 1 0.990 0.711 0.933 1.0
O O21 1 0.490 0.289 0.067 1.0
O O22 1 0.010 0.211 0.567 1.0
O O23 1 0.510 0.789 0.433 1.0
[/CIF]
. | The material described by PbCrO4 crystallizes in the orthorhombic Pnma space group. Cr(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. Pb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Pb(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cr(1) and one Pb(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CrPbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.874
_cell_length_b 7.734
_cell_length_c 8.304
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 377.248
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.250 0.170 0.051 1.0
Cr Cr1 1 0.750 0.670 0.449 1.0
Cr Cr2 1 0.750 0.830 0.949 1.0
Cr Cr3 1 0.250 0.330 0.551 1.0
Pb Pb4 1 0.250 0.702 0.205 1.0
Pb Pb5 1 0.750 0.298 0.795 1.0
Pb Pb6 1 0.750 0.202 0.295 1.0
Pb Pb7 1 0.250 0.798 0.705 1.0
O O8 1 0.250 0.022 0.195 1.0
O O9 1 0.750 0.978 0.805 1.0
O O10 1 0.750 0.522 0.305 1.0
O O11 1 0.250 0.478 0.695 1.0
O O12 1 0.250 0.078 0.872 1.0
O O13 1 0.750 0.922 0.128 1.0
O O14 1 0.750 0.578 0.628 1.0
O O15 1 0.250 0.422 0.372 1.0
O O16 1 0.010 0.289 0.067 1.0
O O17 1 0.510 0.711 0.933 1.0
O O18 1 0.990 0.789 0.433 1.0
O O19 1 0.490 0.211 0.567 1.0
O O20 1 0.990 0.711 0.933 1.0
O O21 1 0.490 0.289 0.067 1.0
O O22 1 0.010 0.211 0.567 1.0
O O23 1 0.510 0.789 0.433 1.0
[/CIF]
. | [] | null |
|
The compound described by Nd6Fe13Cu is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Cu(1) atom. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Cu(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Nd(2), two equivalent Nd(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Nd(1), three equivalent Nd(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FeNd5Fe7 cuboctahedra that share a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Nd5Fe7 cuboctahedra, corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Nd5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Nd2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(4)Nd5Fe7 cuboctahedra, faces with four equivalent Fe(4)Nd5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Nd2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Nd(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FeNd2Fe10 cuboctahedra that share a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(4)Nd5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Nd2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Nd5Fe7 cuboctahedra. Cu(1) is bonded in a distorted q6 geometry to two equivalent Nd(1) and eight equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd6Fe13Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.764
_cell_length_b 12.764
_cell_length_c 12.764
_cell_angle_alpha 143.313
_cell_angle_beta 143.313
_cell_angle_gamma 52.856
_symmetry_Int_Tables_number 1
_cell_volume 737.797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.608 0.608 0.000 1.0
Nd Nd1 1 0.108 0.108 0.000 1.0
Nd Nd2 1 0.392 0.392 0.000 1.0
Nd Nd3 1 0.892 0.892 0.000 1.0
Nd Nd4 1 0.477 0.977 0.829 1.0
Nd Nd5 1 0.148 0.648 0.171 1.0
Nd Nd6 1 0.977 0.148 0.500 1.0
Nd Nd7 1 0.648 0.477 0.500 1.0
Nd Nd8 1 0.523 0.023 0.171 1.0
Nd Nd9 1 0.852 0.352 0.829 1.0
Nd Nd10 1 0.023 0.852 0.500 1.0
Nd Nd11 1 0.352 0.523 0.500 1.0
Fe Fe12 1 0.500 0.000 0.500 1.0
Fe Fe13 1 0.000 0.500 0.500 1.0
Fe Fe14 1 0.568 0.711 0.278 1.0
Fe Fe15 1 0.432 0.289 0.722 1.0
Fe Fe16 1 0.068 0.789 0.857 1.0
Fe Fe17 1 0.932 0.211 0.143 1.0
Fe Fe18 1 0.289 0.568 0.857 1.0
Fe Fe19 1 0.711 0.432 0.143 1.0
Fe Fe20 1 0.211 0.068 0.278 1.0
Fe Fe21 1 0.789 0.932 0.722 1.0
Fe Fe22 1 0.619 0.119 0.858 1.0
Fe Fe23 1 0.262 0.762 0.142 1.0
Fe Fe24 1 0.119 0.262 0.500 1.0
Fe Fe25 1 0.762 0.619 0.500 1.0
Fe Fe26 1 0.381 0.881 0.142 1.0
Fe Fe27 1 0.738 0.238 0.858 1.0
Fe Fe28 1 0.881 0.738 0.500 1.0
Fe Fe29 1 0.238 0.381 0.500 1.0
Fe Fe30 1 0.790 0.290 0.272 1.0
Fe Fe31 1 0.018 0.518 0.728 1.0
Fe Fe32 1 0.290 0.018 0.500 1.0
Fe Fe33 1 0.518 0.790 0.500 1.0
Fe Fe34 1 0.210 0.710 0.728 1.0
Fe Fe35 1 0.982 0.482 0.272 1.0
Fe Fe36 1 0.710 0.982 0.500 1.0
Fe Fe37 1 0.482 0.210 0.500 1.0
Cu Cu38 1 0.250 0.250 0.000 1.0
Cu Cu39 1 0.750 0.750 0.000 1.0
[/CIF]
. | The compound described by Nd6Fe13Cu is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 13-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), four equivalent Fe(4), and one Cu(1) atom. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one Fe(3), three equivalent Fe(4), and two equivalent Cu(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 12-coordinate geometry to one Nd(2), two equivalent Nd(1), one Fe(1), one Fe(3), three equivalent Fe(4), and four equivalent Fe(2) atoms. In the second Fe site, Fe(4) is bonded to two equivalent Nd(1), three equivalent Nd(2), one Fe(1), one Fe(4), two equivalent Fe(2), and three equivalent Fe(3) atoms to form distorted FeNd5Fe7 cuboctahedra that share a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(4)Nd5Fe7 cuboctahedra, corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, a faceface with one Fe(1)Fe12 cuboctahedra, faces with six equivalent Fe(4)Nd5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Nd2Fe10 cuboctahedra. In the third Fe site, Fe(1) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(4) atoms to form FeFe12 cuboctahedra that share corners with four equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(4)Nd5Fe7 cuboctahedra, faces with four equivalent Fe(4)Nd5Fe7 cuboctahedra, and faces with eight equivalent Fe(2)Nd2Fe10 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to two equivalent Nd(1), one Fe(1), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(3) atoms to form FeNd2Fe10 cuboctahedra that share a cornercorner with one Fe(1)Fe12 cuboctahedra, corners with three equivalent Fe(2)Nd2Fe10 cuboctahedra, corners with four equivalent Fe(4)Nd5Fe7 cuboctahedra, faces with two equivalent Fe(1)Fe12 cuboctahedra, faces with seven equivalent Fe(2)Nd2Fe10 cuboctahedra, and faces with eight equivalent Fe(4)Nd5Fe7 cuboctahedra. Cu(1) is bonded in a distorted q6 geometry to two equivalent Nd(1) and eight equivalent Nd(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd6Fe13Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.764
_cell_length_b 12.764
_cell_length_c 12.764
_cell_angle_alpha 143.313
_cell_angle_beta 143.313
_cell_angle_gamma 52.856
_symmetry_Int_Tables_number 1
_cell_volume 737.797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.608 0.608 0.000 1.0
Nd Nd1 1 0.108 0.108 0.000 1.0
Nd Nd2 1 0.392 0.392 0.000 1.0
Nd Nd3 1 0.892 0.892 0.000 1.0
Nd Nd4 1 0.477 0.977 0.829 1.0
Nd Nd5 1 0.148 0.648 0.171 1.0
Nd Nd6 1 0.977 0.148 0.500 1.0
Nd Nd7 1 0.648 0.477 0.500 1.0
Nd Nd8 1 0.523 0.023 0.171 1.0
Nd Nd9 1 0.852 0.352 0.829 1.0
Nd Nd10 1 0.023 0.852 0.500 1.0
Nd Nd11 1 0.352 0.523 0.500 1.0
Fe Fe12 1 0.500 0.000 0.500 1.0
Fe Fe13 1 0.000 0.500 0.500 1.0
Fe Fe14 1 0.568 0.711 0.278 1.0
Fe Fe15 1 0.432 0.289 0.722 1.0
Fe Fe16 1 0.068 0.789 0.857 1.0
Fe Fe17 1 0.932 0.211 0.143 1.0
Fe Fe18 1 0.289 0.568 0.857 1.0
Fe Fe19 1 0.711 0.432 0.143 1.0
Fe Fe20 1 0.211 0.068 0.278 1.0
Fe Fe21 1 0.789 0.932 0.722 1.0
Fe Fe22 1 0.619 0.119 0.858 1.0
Fe Fe23 1 0.262 0.762 0.142 1.0
Fe Fe24 1 0.119 0.262 0.500 1.0
Fe Fe25 1 0.762 0.619 0.500 1.0
Fe Fe26 1 0.381 0.881 0.142 1.0
Fe Fe27 1 0.738 0.238 0.858 1.0
Fe Fe28 1 0.881 0.738 0.500 1.0
Fe Fe29 1 0.238 0.381 0.500 1.0
Fe Fe30 1 0.790 0.290 0.272 1.0
Fe Fe31 1 0.018 0.518 0.728 1.0
Fe Fe32 1 0.290 0.018 0.500 1.0
Fe Fe33 1 0.518 0.790 0.500 1.0
Fe Fe34 1 0.210 0.710 0.728 1.0
Fe Fe35 1 0.982 0.482 0.272 1.0
Fe Fe36 1 0.710 0.982 0.500 1.0
Fe Fe37 1 0.482 0.210 0.500 1.0
Cu Cu38 1 0.250 0.250 0.000 1.0
Cu Cu39 1 0.750 0.750 0.000 1.0
[/CIF]
. | [] | null |
|
The structure described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(4), two equivalent Li(2), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.094
_cell_length_b 7.798
_cell_length_c 6.019
_cell_angle_alpha 76.332
_cell_angle_beta 104.534
_cell_angle_gamma 82.969
_symmetry_Int_Tables_number 1
_cell_volume 220.664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.497 0.163 0.084 1.0
Li Li1 1 0.514 0.160 0.584 1.0
Li Li2 1 0.510 0.499 0.255 1.0
Li Li3 1 0.490 0.500 0.745 1.0
Li Li4 1 0.486 0.840 0.416 1.0
Li Li5 1 0.503 0.838 0.916 1.0
Li Li6 1 1.000 0.000 0.500 1.0
Mn Mn7 1 1.000 1.000 0.000 1.0
Mn Mn8 1 0.998 0.329 0.168 1.0
Mn Mn9 1 0.994 0.329 0.658 1.0
Mn Mn10 1 0.006 0.671 0.342 1.0
Mn Mn11 1 0.002 0.671 0.832 1.0
O O12 1 0.224 0.093 0.797 1.0
O O13 1 0.217 0.087 0.257 1.0
O O14 1 0.218 0.420 0.952 1.0
O O15 1 0.232 0.426 0.465 1.0
O O16 1 0.236 0.763 0.137 1.0
O O17 1 0.230 0.741 0.628 1.0
O O18 1 0.769 0.258 0.371 1.0
O O19 1 0.763 0.237 0.863 1.0
O O20 1 0.768 0.574 0.534 1.0
O O21 1 0.782 0.580 0.048 1.0
O O22 1 0.782 0.913 0.742 1.0
O O23 1 0.776 0.907 0.203 1.0
[/CIF]
. | The structure described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Li site, Li(3) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form MnO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, an edgeedge with one Li(1)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), two equivalent Li(1), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(4), two equivalent Li(2), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(3)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(6)Li4Mn2 octahedra, and edges with four equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(3), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(3), one Mn(2), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(1)Li4Mn2 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(1)Li4Mn2 octahedra, an edgeedge with one O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, and edges with three equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.094
_cell_length_b 7.798
_cell_length_c 6.019
_cell_angle_alpha 76.332
_cell_angle_beta 104.534
_cell_angle_gamma 82.969
_symmetry_Int_Tables_number 1
_cell_volume 220.664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.497 0.163 0.084 1.0
Li Li1 1 0.514 0.160 0.584 1.0
Li Li2 1 0.510 0.499 0.255 1.0
Li Li3 1 0.490 0.500 0.745 1.0
Li Li4 1 0.486 0.840 0.416 1.0
Li Li5 1 0.503 0.838 0.916 1.0
Li Li6 1 1.000 0.000 0.500 1.0
Mn Mn7 1 1.000 1.000 0.000 1.0
Mn Mn8 1 0.998 0.329 0.168 1.0
Mn Mn9 1 0.994 0.329 0.658 1.0
Mn Mn10 1 0.006 0.671 0.342 1.0
Mn Mn11 1 0.002 0.671 0.832 1.0
O O12 1 0.224 0.093 0.797 1.0
O O13 1 0.217 0.087 0.257 1.0
O O14 1 0.218 0.420 0.952 1.0
O O15 1 0.232 0.426 0.465 1.0
O O16 1 0.236 0.763 0.137 1.0
O O17 1 0.230 0.741 0.628 1.0
O O18 1 0.769 0.258 0.371 1.0
O O19 1 0.763 0.237 0.863 1.0
O O20 1 0.768 0.574 0.534 1.0
O O21 1 0.782 0.580 0.048 1.0
O O22 1 0.782 0.913 0.742 1.0
O O23 1 0.776 0.907 0.203 1.0
[/CIF]
. | [] | null |
|
The structure described by Pd2Sr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Sr(1) is bonded in a 12-coordinate geometry to twelve equivalent Pd(1) atoms. Pd(1) is bonded to six equivalent Sr(1) and six equivalent Pd(1) atoms to form a mixture of edge, face, and corner-sharing PdSr6Pd6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.566
_cell_length_b 5.566
_cell_length_c 5.566
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 121.919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.125 0.125 0.125 1.0
Sr Sr1 1 0.875 0.875 0.875 1.0
Pd Pd2 1 0.000 0.500 0.500 1.0
Pd Pd3 1 0.500 0.000 0.500 1.0
Pd Pd4 1 0.500 0.500 0.000 1.0
Pd Pd5 1 0.500 0.500 0.500 1.0
[/CIF]
. | The structure described by Pd2Sr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Sr(1) is bonded in a 12-coordinate geometry to twelve equivalent Pd(1) atoms. Pd(1) is bonded to six equivalent Sr(1) and six equivalent Pd(1) atoms to form a mixture of edge, face, and corner-sharing PdSr6Pd6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.566
_cell_length_b 5.566
_cell_length_c 5.566
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 121.919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.125 0.125 0.125 1.0
Sr Sr1 1 0.875 0.875 0.875 1.0
Pd Pd2 1 0.000 0.500 0.500 1.0
Pd Pd3 1 0.500 0.000 0.500 1.0
Pd Pd4 1 0.500 0.500 0.000 1.0
Pd Pd5 1 0.500 0.500 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by La3FeAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent La(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_La3AlFeS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.226
_cell_length_b 10.226
_cell_length_c 5.995
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 542.930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.233 0.376 0.256 1.0
La La1 1 0.624 0.858 0.256 1.0
La La2 1 0.142 0.767 0.256 1.0
La La3 1 0.767 0.624 0.756 1.0
La La4 1 0.376 0.142 0.756 1.0
La La5 1 0.858 0.233 0.756 1.0
Al Al6 1 0.333 0.667 0.837 1.0
Al Al7 1 0.667 0.333 0.337 1.0
Fe Fe8 1 0.000 0.000 0.479 1.0
Fe Fe9 1 0.000 0.000 0.979 1.0
S S10 1 0.143 0.232 0.715 1.0
S S11 1 0.768 0.911 0.715 1.0
S S12 1 0.089 0.857 0.715 1.0
S S13 1 0.857 0.768 0.215 1.0
S S14 1 0.232 0.089 0.215 1.0
S S15 1 0.911 0.143 0.215 1.0
S S16 1 0.100 0.519 0.981 1.0
S S17 1 0.481 0.581 0.981 1.0
S S18 1 0.419 0.900 0.981 1.0
S S19 1 0.900 0.481 0.481 1.0
S S20 1 0.519 0.419 0.481 1.0
S S21 1 0.581 0.100 0.481 1.0
S S22 1 0.333 0.667 0.467 1.0
S S23 1 0.667 0.333 0.967 1.0
[/CIF]
. | The material structure described by La3FeAlS7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(3), three equivalent S(2), and four equivalent S(1) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent La(1) and one Al(1) atom. In the third S site, S(3) is bonded in a tetrahedral geometry to three equivalent La(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_La3AlFeS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.226
_cell_length_b 10.226
_cell_length_c 5.995
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 542.930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.233 0.376 0.256 1.0
La La1 1 0.624 0.858 0.256 1.0
La La2 1 0.142 0.767 0.256 1.0
La La3 1 0.767 0.624 0.756 1.0
La La4 1 0.376 0.142 0.756 1.0
La La5 1 0.858 0.233 0.756 1.0
Al Al6 1 0.333 0.667 0.837 1.0
Al Al7 1 0.667 0.333 0.337 1.0
Fe Fe8 1 0.000 0.000 0.479 1.0
Fe Fe9 1 0.000 0.000 0.979 1.0
S S10 1 0.143 0.232 0.715 1.0
S S11 1 0.768 0.911 0.715 1.0
S S12 1 0.089 0.857 0.715 1.0
S S13 1 0.857 0.768 0.215 1.0
S S14 1 0.232 0.089 0.215 1.0
S S15 1 0.911 0.143 0.215 1.0
S S16 1 0.100 0.519 0.981 1.0
S S17 1 0.481 0.581 0.981 1.0
S S18 1 0.419 0.900 0.981 1.0
S S19 1 0.900 0.481 0.481 1.0
S S20 1 0.519 0.419 0.481 1.0
S S21 1 0.581 0.100 0.481 1.0
S S22 1 0.333 0.667 0.467 1.0
S S23 1 0.667 0.333 0.967 1.0
[/CIF]
. | [] | null |
|
The material structure described by MgMnCd6O8 is alpha Po-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with twelve equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with twelve equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(1), and four equivalent Cd(1) atoms to form OMgMnCd4 octahedra that share corners with six equivalent O(1)MgMnCd4 octahedra, edges with four equivalent O(2)Cd6 octahedra, and edges with eight equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Cd(1) atoms to form OCd6 octahedra that share corners with six equivalent O(2)Cd6 octahedra and edges with twelve equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to one Mg(1), one Mn(1), and four equivalent Cd(1) atoms to form OMgMnCd4 octahedra that share corners with six equivalent O(1)MgMnCd4 octahedra, edges with four equivalent O(2)Cd6 octahedra, and edges with eight equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMnCd6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.662
_cell_length_b 6.662
_cell_length_c 6.662
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 209.072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.500 0.500 0.500 1.0
Mn Mn1 1 0.000 0.000 0.000 1.0
Cd Cd2 1 0.500 0.000 0.000 1.0
Cd Cd3 1 0.500 0.000 0.500 1.0
Cd Cd4 1 0.000 0.000 0.500 1.0
Cd Cd5 1 0.500 0.500 0.000 1.0
Cd Cd6 1 0.000 0.500 0.000 1.0
Cd Cd7 1 0.000 0.500 0.500 1.0
O O8 1 0.745 0.255 0.255 1.0
O O9 1 0.250 0.250 0.250 1.0
O O10 1 0.255 0.745 0.255 1.0
O O11 1 0.255 0.255 0.745 1.0
O O12 1 0.745 0.255 0.745 1.0
O O13 1 0.745 0.745 0.255 1.0
O O14 1 0.750 0.750 0.750 1.0
O O15 1 0.255 0.745 0.745 1.0
[/CIF]
. | The material structure described by MgMnCd6O8 is alpha Po-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and edges with twelve equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with twelve equivalent Cd(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CdO6 octahedra that share corners with six equivalent Cd(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Mn(1), and four equivalent Cd(1) atoms to form OMgMnCd4 octahedra that share corners with six equivalent O(1)MgMnCd4 octahedra, edges with four equivalent O(2)Cd6 octahedra, and edges with eight equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Cd(1) atoms to form OCd6 octahedra that share corners with six equivalent O(2)Cd6 octahedra and edges with twelve equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(1) is bonded to one Mg(1), one Mn(1), and four equivalent Cd(1) atoms to form OMgMnCd4 octahedra that share corners with six equivalent O(1)MgMnCd4 octahedra, edges with four equivalent O(2)Cd6 octahedra, and edges with eight equivalent O(1)MgMnCd4 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMnCd6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.662
_cell_length_b 6.662
_cell_length_c 6.662
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 209.072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.500 0.500 0.500 1.0
Mn Mn1 1 0.000 0.000 0.000 1.0
Cd Cd2 1 0.500 0.000 0.000 1.0
Cd Cd3 1 0.500 0.000 0.500 1.0
Cd Cd4 1 0.000 0.000 0.500 1.0
Cd Cd5 1 0.500 0.500 0.000 1.0
Cd Cd6 1 0.000 0.500 0.000 1.0
Cd Cd7 1 0.000 0.500 0.500 1.0
O O8 1 0.745 0.255 0.255 1.0
O O9 1 0.250 0.250 0.250 1.0
O O10 1 0.255 0.745 0.255 1.0
O O11 1 0.255 0.255 0.745 1.0
O O12 1 0.745 0.255 0.745 1.0
O O13 1 0.745 0.745 0.255 1.0
O O14 1 0.750 0.750 0.750 1.0
O O15 1 0.255 0.745 0.745 1.0
[/CIF]
. | [] | null |
|
The compound described by ErSb3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of face and corner-sharing ErSb12 cuboctahedra. Sb(1) is bonded in a 4-coordinate geometry to four equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.518
_cell_length_b 6.518
_cell_length_c 5.893
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 216.822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.333 0.667 0.750 1.0
Er Er1 1 0.667 0.333 0.250 1.0
Sb Sb2 1 0.174 0.348 0.250 1.0
Sb Sb3 1 0.652 0.826 0.250 1.0
Sb Sb4 1 0.174 0.826 0.250 1.0
Sb Sb5 1 0.826 0.652 0.750 1.0
Sb Sb6 1 0.348 0.174 0.750 1.0
Sb Sb7 1 0.826 0.174 0.750 1.0
[/CIF]
. | The compound described by ErSb3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded to twelve equivalent Sb(1) atoms to form a mixture of face and corner-sharing ErSb12 cuboctahedra. Sb(1) is bonded in a 4-coordinate geometry to four equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.518
_cell_length_b 6.518
_cell_length_c 5.893
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 216.822
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.333 0.667 0.750 1.0
Er Er1 1 0.667 0.333 0.250 1.0
Sb Sb2 1 0.174 0.348 0.250 1.0
Sb Sb3 1 0.652 0.826 0.250 1.0
Sb Sb4 1 0.174 0.826 0.250 1.0
Sb Sb5 1 0.826 0.652 0.750 1.0
Sb Sb6 1 0.348 0.174 0.750 1.0
Sb Sb7 1 0.826 0.174 0.750 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. Gd(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(2), and four equivalent Cl(1) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. O(1) is bonded to two equivalent Gd(1) and two equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Gd(1) and one La(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Gd(1) and four equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaGd(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.046
_cell_length_b 4.046
_cell_length_c 6.918
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 113.239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.000 0.000 0.175 1.0
Gd Gd1 1 0.500 0.500 0.833 1.0
Cl Cl2 1 0.000 0.000 0.632 1.0
Cl Cl3 1 0.500 0.500 0.371 1.0
O O4 1 0.500 0.000 0.994 1.0
O O5 1 0.000 0.500 0.994 1.0
[/CIF]
. | The crystal structure described by GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. Gd(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(2), and four equivalent Cl(1) atoms. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. O(1) is bonded to two equivalent Gd(1) and two equivalent La(1) atoms to form a mixture of corner and edge-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Gd(1) and one La(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one Gd(1) and four equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaGd(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.046
_cell_length_b 4.046
_cell_length_c 6.918
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 113.239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.000 0.000 0.175 1.0
Gd Gd1 1 0.500 0.500 0.833 1.0
Cl Cl2 1 0.000 0.000 0.632 1.0
Cl Cl3 1 0.500 0.500 0.371 1.0
O O4 1 0.500 0.000 0.994 1.0
O O5 1 0.000 0.500 0.994 1.0
[/CIF]
. | [] | null |
|
The material structure described by Rb2NaNdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Nd(1)F6 octahedra. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Nd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to six equivalent F(1) atoms to form NdF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Nd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2NaNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.505
_cell_length_b 6.505
_cell_length_c 6.505
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 194.651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.750 0.750 0.750 1.0
Rb Rb1 1 0.250 0.250 0.250 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Nd Nd3 1 0.000 0.000 0.000 1.0
F F4 1 0.752 0.248 0.248 1.0
F F5 1 0.248 0.248 0.752 1.0
F F6 1 0.248 0.752 0.752 1.0
F F7 1 0.248 0.752 0.248 1.0
F F8 1 0.752 0.248 0.752 1.0
F F9 1 0.752 0.752 0.248 1.0
[/CIF]
. | The material structure described by Rb2NaNdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Rb(1) is bonded to twelve equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Nd(1)F6 octahedra. Na(1) is bonded to six equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Nd(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to six equivalent F(1) atoms to form NdF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a distorted linear geometry to four equivalent Rb(1), one Na(1), and one Nd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2NaNdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.505
_cell_length_b 6.505
_cell_length_c 6.505
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 194.651
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.750 0.750 0.750 1.0
Rb Rb1 1 0.250 0.250 0.250 1.0
Na Na2 1 0.500 0.500 0.500 1.0
Nd Nd3 1 0.000 0.000 0.000 1.0
F F4 1 0.752 0.248 0.248 1.0
F F5 1 0.248 0.248 0.752 1.0
F F6 1 0.248 0.752 0.752 1.0
F F7 1 0.248 0.752 0.248 1.0
F F8 1 0.752 0.248 0.752 1.0
F F9 1 0.752 0.752 0.248 1.0
[/CIF]
. | [] | null |
|
The material described by Zr6Ir7Ga16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Ir(2), four equivalent Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form a mixture of distorted face and corner-sharing IrZr4Ga8 cuboctahedra. In the second Ir site, Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Ir(2) atoms. In the second Ga site, Ga(1) is bonded in a 4-coordinate geometry to three equivalent Zr(1), one Ir(1), and three equivalent Ir(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Ga16Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.810
_cell_length_b 8.810
_cell_length_c 8.810
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 483.504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.695 0.695 0.305 1.0
Zr Zr1 1 0.305 0.695 0.305 1.0
Zr Zr2 1 0.695 0.305 0.305 1.0
Zr Zr3 1 0.305 0.305 0.695 1.0
Zr Zr4 1 0.695 0.305 0.695 1.0
Zr Zr5 1 0.305 0.695 0.695 1.0
Ga Ga6 1 0.878 0.878 0.366 1.0
Ga Ga7 1 0.878 0.366 0.878 1.0
Ga Ga8 1 0.366 0.878 0.878 1.0
Ga Ga9 1 0.878 0.878 0.878 1.0
Ga Ga10 1 0.122 0.122 0.634 1.0
Ga Ga11 1 0.122 0.634 0.122 1.0
Ga Ga12 1 0.634 0.122 0.122 1.0
Ga Ga13 1 0.122 0.122 0.122 1.0
Ga Ga14 1 0.656 0.656 0.033 1.0
Ga Ga15 1 0.656 0.033 0.656 1.0
Ga Ga16 1 0.033 0.656 0.656 1.0
Ga Ga17 1 0.656 0.656 0.656 1.0
Ga Ga18 1 0.344 0.344 0.967 1.0
Ga Ga19 1 0.344 0.967 0.344 1.0
Ga Ga20 1 0.967 0.344 0.344 1.0
Ga Ga21 1 0.344 0.344 0.344 1.0
Ir Ir22 1 0.000 0.000 0.000 1.0
Ir Ir23 1 0.000 0.000 0.500 1.0
Ir Ir24 1 0.500 0.000 0.500 1.0
Ir Ir25 1 0.000 0.500 0.500 1.0
Ir Ir26 1 0.500 0.500 0.000 1.0
Ir Ir27 1 0.000 0.500 0.000 1.0
Ir Ir28 1 0.500 0.000 0.000 1.0
[/CIF]
. | The material described by Zr6Ir7Ga16 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Ir(2), four equivalent Ga(1), and four equivalent Ga(2) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded to four equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form a mixture of distorted face and corner-sharing IrZr4Ga8 cuboctahedra. In the second Ir site, Ir(1) is bonded in a body-centered cubic geometry to eight equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Ir(2) atoms. In the second Ga site, Ga(1) is bonded in a 4-coordinate geometry to three equivalent Zr(1), one Ir(1), and three equivalent Ir(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Ga16Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.810
_cell_length_b 8.810
_cell_length_c 8.810
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 483.504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.695 0.695 0.305 1.0
Zr Zr1 1 0.305 0.695 0.305 1.0
Zr Zr2 1 0.695 0.305 0.305 1.0
Zr Zr3 1 0.305 0.305 0.695 1.0
Zr Zr4 1 0.695 0.305 0.695 1.0
Zr Zr5 1 0.305 0.695 0.695 1.0
Ga Ga6 1 0.878 0.878 0.366 1.0
Ga Ga7 1 0.878 0.366 0.878 1.0
Ga Ga8 1 0.366 0.878 0.878 1.0
Ga Ga9 1 0.878 0.878 0.878 1.0
Ga Ga10 1 0.122 0.122 0.634 1.0
Ga Ga11 1 0.122 0.634 0.122 1.0
Ga Ga12 1 0.634 0.122 0.122 1.0
Ga Ga13 1 0.122 0.122 0.122 1.0
Ga Ga14 1 0.656 0.656 0.033 1.0
Ga Ga15 1 0.656 0.033 0.656 1.0
Ga Ga16 1 0.033 0.656 0.656 1.0
Ga Ga17 1 0.656 0.656 0.656 1.0
Ga Ga18 1 0.344 0.344 0.967 1.0
Ga Ga19 1 0.344 0.967 0.344 1.0
Ga Ga20 1 0.967 0.344 0.344 1.0
Ga Ga21 1 0.344 0.344 0.344 1.0
Ir Ir22 1 0.000 0.000 0.000 1.0
Ir Ir23 1 0.000 0.000 0.500 1.0
Ir Ir24 1 0.500 0.000 0.500 1.0
Ir Ir25 1 0.000 0.500 0.500 1.0
Ir Ir26 1 0.500 0.500 0.000 1.0
Ir Ir27 1 0.000 0.500 0.000 1.0
Ir Ir28 1 0.500 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The compound described by ErH3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 14-coordinate geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Er(1) atoms to form HEr6 octahedra that share corners with twelve equivalent H(1)Er6 octahedra, corners with eighteen equivalent H(2)Er4 tetrahedra, edges with six equivalent H(1)Er6 octahedra, edges with six equivalent H(2)Er4 tetrahedra, faces with two equivalent H(1)Er6 octahedra, and faces with six equivalent H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H(2) is bonded to four equivalent Er(1) atoms to form HEr4 tetrahedra that share corners with nine equivalent H(1)Er6 octahedra, corners with nineteen equivalent H(2)Er4 tetrahedra, edges with three equivalent H(1)Er6 octahedra, edges with three equivalent H(2)Er4 tetrahedra, faces with three equivalent H(1)Er6 octahedra, and a faceface with one H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. is represented by the CIF file [CIF]
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.552
_cell_length_b 3.552
_cell_length_c 6.020
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 65.784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.333 0.667 0.250 1.0
Er Er1 1 0.667 0.333 0.750 1.0
H H2 1 0.000 0.000 0.500 1.0
H H3 1 0.000 0.000 0.000 1.0
H H4 1 0.333 0.667 0.903 1.0
H H5 1 0.667 0.333 0.097 1.0
H H6 1 0.667 0.333 0.403 1.0
H H7 1 0.333 0.667 0.597 1.0
[/CIF]
. | The compound described by ErH3 crystallizes in the hexagonal P6_3/mmc space group. Er(1) is bonded in a 14-coordinate geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent Er(1) atoms to form HEr6 octahedra that share corners with twelve equivalent H(1)Er6 octahedra, corners with eighteen equivalent H(2)Er4 tetrahedra, edges with six equivalent H(1)Er6 octahedra, edges with six equivalent H(2)Er4 tetrahedra, faces with two equivalent H(1)Er6 octahedra, and faces with six equivalent H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H(2) is bonded to four equivalent Er(1) atoms to form HEr4 tetrahedra that share corners with nine equivalent H(1)Er6 octahedra, corners with nineteen equivalent H(2)Er4 tetrahedra, edges with three equivalent H(1)Er6 octahedra, edges with three equivalent H(2)Er4 tetrahedra, faces with three equivalent H(1)Er6 octahedra, and a faceface with one H(2)Er4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. is represented by the CIF file [CIF]
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.552
_cell_length_b 3.552
_cell_length_c 6.020
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 65.784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.333 0.667 0.250 1.0
Er Er1 1 0.667 0.333 0.750 1.0
H H2 1 0.000 0.000 0.500 1.0
H H3 1 0.000 0.000 0.000 1.0
H H4 1 0.333 0.667 0.903 1.0
H H5 1 0.667 0.333 0.097 1.0
H H6 1 0.667 0.333 0.403 1.0
H H7 1 0.333 0.667 0.597 1.0
[/CIF]
. | [] | null |
|
The compound described by NaSrSnBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sn(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Sn(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Sn(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSrSnBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.882
_cell_length_b 5.882
_cell_length_c 5.882
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 143.883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.750 0.750 0.750 1.0
Sr Sr1 1 0.250 0.250 0.250 1.0
Sn Sn2 1 0.500 0.500 0.500 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
O O4 1 0.747 0.253 0.253 1.0
O O5 1 0.253 0.747 0.747 1.0
O O6 1 0.747 0.253 0.747 1.0
O O7 1 0.253 0.747 0.253 1.0
O O8 1 0.747 0.747 0.253 1.0
O O9 1 0.253 0.253 0.747 1.0
[/CIF]
. | The compound described by NaSrSnBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with twelve equivalent Na(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sn(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Sr(1) is bonded to twelve equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Na(1)O12 cuboctahedra, faces with four equivalent Sn(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Sn(1) is bonded to six equivalent O(1) atoms to form SnO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Sn(1)O6 octahedra, faces with four equivalent Na(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to two equivalent Na(1), two equivalent Sr(1), one Sn(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSrSnBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.882
_cell_length_b 5.882
_cell_length_c 5.882
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 143.883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.750 0.750 0.750 1.0
Sr Sr1 1 0.250 0.250 0.250 1.0
Sn Sn2 1 0.500 0.500 0.500 1.0
Bi Bi3 1 0.000 0.000 0.000 1.0
O O4 1 0.747 0.253 0.253 1.0
O O5 1 0.253 0.747 0.747 1.0
O O6 1 0.747 0.253 0.747 1.0
O O7 1 0.253 0.747 0.253 1.0
O O8 1 0.747 0.747 0.253 1.0
O O9 1 0.253 0.253 0.747 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Mg2YbPr is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Pr(1) atoms. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.538
_cell_length_b 5.538
_cell_length_c 5.538
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 120.110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.750 0.750 0.750 1.0
Pr Pr1 1 0.250 0.250 0.250 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
Mg Mg3 1 0.500 0.500 0.500 1.0
[/CIF]
. | The crystal structure described by Mg2YbPr is Heusler structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Yb(1) and four equivalent Pr(1) atoms. Yb(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. Pr(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.538
_cell_length_b 5.538
_cell_length_c 5.538
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 120.110
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.750 0.750 0.750 1.0
Pr Pr1 1 0.250 0.250 0.250 1.0
Mg Mg2 1 0.000 0.000 0.000 1.0
Mg Mg3 1 0.500 0.500 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by RhCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Rh(1) is bonded to six equivalent Rh(1) and six equivalent Co(2) atoms to form RhCo6Rh6 cuboctahedra that share corners with six equivalent Rh(1)Co6Rh6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Rh(1)Co6Rh6 cuboctahedra, edges with twelve equivalent Co(2)Co9Rh3 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Rh(1)Co6Rh6 cuboctahedra, and faces with twelve equivalent Co(2)Co9Rh3 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Rh(1)Co6Rh6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Co9Rh3 cuboctahedra, faces with two equivalent Rh(1)Co6Rh6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Co9Rh3 cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Rh(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted CoCo9Rh3 cuboctahedra that share corners with eighteen equivalent Co(2)Co9Rh3 cuboctahedra, edges with six equivalent Rh(1)Co6Rh6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Co9Rh3 cuboctahedra, faces with six equivalent Rh(1)Co6Rh6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Co9Rh3 cuboctahedra. is represented by the CIF card [CIF]
data_Co3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.577
_cell_length_b 2.577
_cell_length_c 8.137
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.001
_symmetry_Int_Tables_number 1
_cell_volume 46.800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.333 0.667 0.500 1.0
Co Co1 1 1.000 0.000 0.261 1.0
Co Co2 1 0.000 0.000 0.739 1.0
Rh Rh3 1 0.333 0.667 1.000 1.0
[/CIF]
. | The material structure described by RhCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Rh(1) is bonded to six equivalent Rh(1) and six equivalent Co(2) atoms to form RhCo6Rh6 cuboctahedra that share corners with six equivalent Rh(1)Co6Rh6 cuboctahedra, corners with twelve equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Rh(1)Co6Rh6 cuboctahedra, edges with twelve equivalent Co(2)Co9Rh3 cuboctahedra, faces with two equivalent Co(1)Co12 cuboctahedra, faces with six equivalent Rh(1)Co6Rh6 cuboctahedra, and faces with twelve equivalent Co(2)Co9Rh3 cuboctahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent Co(1) and six equivalent Co(2) atoms to form CoCo12 cuboctahedra that share corners with six equivalent Co(1)Co12 cuboctahedra, corners with twelve equivalent Rh(1)Co6Rh6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with twelve equivalent Co(2)Co9Rh3 cuboctahedra, faces with two equivalent Rh(1)Co6Rh6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with twelve equivalent Co(2)Co9Rh3 cuboctahedra. In the second Co site, Co(2) is bonded to three equivalent Rh(1), three equivalent Co(1), and six equivalent Co(2) atoms to form distorted CoCo9Rh3 cuboctahedra that share corners with eighteen equivalent Co(2)Co9Rh3 cuboctahedra, edges with six equivalent Rh(1)Co6Rh6 cuboctahedra, edges with six equivalent Co(1)Co12 cuboctahedra, edges with six equivalent Co(2)Co9Rh3 cuboctahedra, faces with six equivalent Rh(1)Co6Rh6 cuboctahedra, faces with six equivalent Co(1)Co12 cuboctahedra, and faces with eight equivalent Co(2)Co9Rh3 cuboctahedra. is represented by the CIF card [CIF]
data_Co3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.577
_cell_length_b 2.577
_cell_length_c 8.137
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.001
_symmetry_Int_Tables_number 1
_cell_volume 46.800
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.333 0.667 0.500 1.0
Co Co1 1 1.000 0.000 0.261 1.0
Co Co2 1 0.000 0.000 0.739 1.0
Rh Rh3 1 0.333 0.667 1.000 1.0
[/CIF]
. | [] | null |
|
The material described by LaVO4 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and three equivalent O(4) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent La(1) and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent La(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.719
_cell_length_b 7.047
_cell_length_c 7.269
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 105.128
_symmetry_Int_Tables_number 1
_cell_volume 332.291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.603 0.778 0.343 1.0
La La1 1 0.897 0.722 0.843 1.0
La La2 1 0.397 0.222 0.657 1.0
La La3 1 0.103 0.278 0.157 1.0
V V4 1 0.115 0.801 0.335 1.0
V V5 1 0.385 0.699 0.835 1.0
V V6 1 0.885 0.199 0.665 1.0
V V7 1 0.615 0.301 0.165 1.0
O O8 1 0.228 0.617 0.280 1.0
O O9 1 0.272 0.883 0.780 1.0
O O10 1 0.772 0.383 0.720 1.0
O O11 1 0.728 0.117 0.220 1.0
O O12 1 0.326 0.983 0.394 1.0
O O13 1 0.174 0.517 0.894 1.0
O O14 1 0.674 0.017 0.606 1.0
O O15 1 0.826 0.483 0.106 1.0
O O16 1 0.427 0.246 0.998 1.0
O O17 1 0.073 0.254 0.498 1.0
O O18 1 0.573 0.754 0.002 1.0
O O19 1 0.927 0.746 0.502 1.0
O O20 1 0.497 0.387 0.345 1.0
O O21 1 0.003 0.113 0.845 1.0
O O22 1 0.503 0.613 0.655 1.0
O O23 1 0.997 0.887 0.155 1.0
[/CIF]
. | The material described by LaVO4 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and three equivalent O(4) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent La(1) and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to three equivalent La(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.719
_cell_length_b 7.047
_cell_length_c 7.269
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 105.128
_symmetry_Int_Tables_number 1
_cell_volume 332.291
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.603 0.778 0.343 1.0
La La1 1 0.897 0.722 0.843 1.0
La La2 1 0.397 0.222 0.657 1.0
La La3 1 0.103 0.278 0.157 1.0
V V4 1 0.115 0.801 0.335 1.0
V V5 1 0.385 0.699 0.835 1.0
V V6 1 0.885 0.199 0.665 1.0
V V7 1 0.615 0.301 0.165 1.0
O O8 1 0.228 0.617 0.280 1.0
O O9 1 0.272 0.883 0.780 1.0
O O10 1 0.772 0.383 0.720 1.0
O O11 1 0.728 0.117 0.220 1.0
O O12 1 0.326 0.983 0.394 1.0
O O13 1 0.174 0.517 0.894 1.0
O O14 1 0.674 0.017 0.606 1.0
O O15 1 0.826 0.483 0.106 1.0
O O16 1 0.427 0.246 0.998 1.0
O O17 1 0.073 0.254 0.498 1.0
O O18 1 0.573 0.754 0.002 1.0
O O19 1 0.927 0.746 0.502 1.0
O O20 1 0.497 0.387 0.345 1.0
O O21 1 0.003 0.113 0.845 1.0
O O22 1 0.503 0.613 0.655 1.0
O O23 1 0.997 0.887 0.155 1.0
[/CIF]
. | [] | null |
|
The material structure described by LiVAlO4 crystallizes in the hexagonal P6_222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. V(1) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra. O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_LiAlVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.488
_cell_length_b 5.488
_cell_length_c 12.206
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 318.370
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.000 0.167 1.0
Li Li1 1 0.000 0.000 0.500 1.0
Li Li2 1 0.000 0.000 0.833 1.0
Al Al3 1 0.000 0.500 0.167 1.0
Al Al4 1 0.500 0.500 0.833 1.0
Al Al5 1 0.500 0.000 0.500 1.0
V V6 1 0.000 0.500 0.667 1.0
V V7 1 0.500 0.500 0.333 1.0
V V8 1 0.500 0.000 0.000 1.0
O O9 1 0.199 0.813 0.091 1.0
O O10 1 0.187 0.801 0.576 1.0
O O11 1 0.199 0.386 0.243 1.0
O O12 1 0.187 0.386 0.757 1.0
O O13 1 0.614 0.801 0.424 1.0
O O14 1 0.614 0.813 0.909 1.0
O O15 1 0.386 0.199 0.424 1.0
O O16 1 0.386 0.187 0.909 1.0
O O17 1 0.801 0.614 0.243 1.0
O O18 1 0.813 0.614 0.757 1.0
O O19 1 0.801 0.187 0.091 1.0
O O20 1 0.813 0.199 0.576 1.0
[/CIF]
. | The material structure described by LiVAlO4 crystallizes in the hexagonal P6_222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. V(1) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra. O(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Al(1) atom. is represented by the CIF file [CIF]
data_LiAlVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.488
_cell_length_b 5.488
_cell_length_c 12.206
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 318.370
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.000 0.167 1.0
Li Li1 1 0.000 0.000 0.500 1.0
Li Li2 1 0.000 0.000 0.833 1.0
Al Al3 1 0.000 0.500 0.167 1.0
Al Al4 1 0.500 0.500 0.833 1.0
Al Al5 1 0.500 0.000 0.500 1.0
V V6 1 0.000 0.500 0.667 1.0
V V7 1 0.500 0.500 0.333 1.0
V V8 1 0.500 0.000 0.000 1.0
O O9 1 0.199 0.813 0.091 1.0
O O10 1 0.187 0.801 0.576 1.0
O O11 1 0.199 0.386 0.243 1.0
O O12 1 0.187 0.386 0.757 1.0
O O13 1 0.614 0.801 0.424 1.0
O O14 1 0.614 0.813 0.909 1.0
O O15 1 0.386 0.199 0.424 1.0
O O16 1 0.386 0.187 0.909 1.0
O O17 1 0.801 0.614 0.243 1.0
O O18 1 0.813 0.614 0.757 1.0
O O19 1 0.801 0.187 0.091 1.0
O O20 1 0.813 0.199 0.576 1.0
[/CIF]
. | [] | null |
|
The material structure described by KSn crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to three equivalent K(2), four equivalent K(1), and three equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.446
_cell_length_b 11.446
_cell_length_c 12.389
_cell_angle_alpha 117.512
_cell_angle_beta 117.512
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1228.856
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.250 0.887 0.000 1.0
K K1 1 0.613 0.250 0.500 1.0
K K2 1 0.887 0.750 0.500 1.0
K K3 1 0.750 0.613 0.000 1.0
K K4 1 0.750 0.113 0.000 1.0
K K5 1 0.387 0.750 0.500 1.0
K K6 1 0.113 0.250 0.500 1.0
K K7 1 0.250 0.387 0.000 1.0
K K8 1 0.748 0.998 0.250 1.0
K K9 1 0.752 0.748 0.750 1.0
K K10 1 0.998 0.502 0.750 1.0
K K11 1 0.502 0.752 0.250 1.0
K K12 1 0.252 0.002 0.750 1.0
K K13 1 0.248 0.252 0.250 1.0
K K14 1 0.002 0.498 0.250 1.0
K K15 1 0.498 0.248 0.750 1.0
Sn Sn16 1 0.932 0.134 0.638 1.0
Sn Sn17 1 0.005 0.932 0.138 1.0
Sn Sn18 1 0.134 0.707 0.138 1.0
Sn Sn19 1 0.793 0.366 0.362 1.0
Sn Sn20 1 0.568 0.495 0.362 1.0
Sn Sn21 1 0.495 0.793 0.862 1.0
Sn Sn22 1 0.366 0.568 0.862 1.0
Sn Sn23 1 0.707 0.005 0.638 1.0
Sn Sn24 1 0.068 0.866 0.362 1.0
Sn Sn25 1 0.995 0.068 0.862 1.0
Sn Sn26 1 0.866 0.293 0.862 1.0
Sn Sn27 1 0.207 0.634 0.638 1.0
Sn Sn28 1 0.432 0.505 0.638 1.0
Sn Sn29 1 0.505 0.207 0.138 1.0
Sn Sn30 1 0.634 0.432 0.138 1.0
Sn Sn31 1 0.293 0.995 0.362 1.0
[/CIF]
. | The material structure described by KSn crystallizes in the tetragonal I4_1/acd space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Sn(1) is bonded in a 10-coordinate geometry to three equivalent K(2), four equivalent K(1), and three equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.446
_cell_length_b 11.446
_cell_length_c 12.389
_cell_angle_alpha 117.512
_cell_angle_beta 117.512
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1228.856
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.250 0.887 0.000 1.0
K K1 1 0.613 0.250 0.500 1.0
K K2 1 0.887 0.750 0.500 1.0
K K3 1 0.750 0.613 0.000 1.0
K K4 1 0.750 0.113 0.000 1.0
K K5 1 0.387 0.750 0.500 1.0
K K6 1 0.113 0.250 0.500 1.0
K K7 1 0.250 0.387 0.000 1.0
K K8 1 0.748 0.998 0.250 1.0
K K9 1 0.752 0.748 0.750 1.0
K K10 1 0.998 0.502 0.750 1.0
K K11 1 0.502 0.752 0.250 1.0
K K12 1 0.252 0.002 0.750 1.0
K K13 1 0.248 0.252 0.250 1.0
K K14 1 0.002 0.498 0.250 1.0
K K15 1 0.498 0.248 0.750 1.0
Sn Sn16 1 0.932 0.134 0.638 1.0
Sn Sn17 1 0.005 0.932 0.138 1.0
Sn Sn18 1 0.134 0.707 0.138 1.0
Sn Sn19 1 0.793 0.366 0.362 1.0
Sn Sn20 1 0.568 0.495 0.362 1.0
Sn Sn21 1 0.495 0.793 0.862 1.0
Sn Sn22 1 0.366 0.568 0.862 1.0
Sn Sn23 1 0.707 0.005 0.638 1.0
Sn Sn24 1 0.068 0.866 0.362 1.0
Sn Sn25 1 0.995 0.068 0.862 1.0
Sn Sn26 1 0.866 0.293 0.862 1.0
Sn Sn27 1 0.207 0.634 0.638 1.0
Sn Sn28 1 0.432 0.505 0.638 1.0
Sn Sn29 1 0.505 0.207 0.138 1.0
Sn Sn30 1 0.634 0.432 0.138 1.0
Sn Sn31 1 0.293 0.995 0.362 1.0
[/CIF]
. | [] | null |
|
The material described by Cs2MoF6Hg crystallizes in the cubic Fm-3m space group. The structure consists of four 7439-97-6 atoms inside a Cs2MoF6 framework. In the Cs2MoF6 framework, Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent Mo(1)F6 octahedra. Mo(1) is bonded to six equivalent F(1) atoms to form MoF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2HgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.077
_cell_length_b 7.077
_cell_length_c 7.077
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 250.601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.250 0.250 0.250 1.0
Cs Cs1 1 0.750 0.750 0.750 1.0
Hg Hg2 1 0.500 0.500 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
F F4 1 0.198 0.802 0.198 1.0
F F5 1 0.802 0.802 0.198 1.0
F F6 1 0.802 0.198 0.802 1.0
F F7 1 0.802 0.198 0.198 1.0
F F8 1 0.198 0.802 0.802 1.0
F F9 1 0.198 0.198 0.802 1.0
[/CIF]
. | The material described by Cs2MoF6Hg crystallizes in the cubic Fm-3m space group. The structure consists of four 7439-97-6 atoms inside a Cs2MoF6 framework. In the Cs2MoF6 framework, Cs(1) is bonded to twelve equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, and faces with four equivalent Mo(1)F6 octahedra. Mo(1) is bonded to six equivalent F(1) atoms to form MoF6 octahedra that share faces with eight equivalent Cs(1)F12 cuboctahedra. F(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2HgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.077
_cell_length_b 7.077
_cell_length_c 7.077
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 250.601
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.250 0.250 0.250 1.0
Cs Cs1 1 0.750 0.750 0.750 1.0
Hg Hg2 1 0.500 0.500 0.500 1.0
Mo Mo3 1 0.000 0.000 0.000 1.0
F F4 1 0.198 0.802 0.198 1.0
F F5 1 0.802 0.802 0.198 1.0
F F6 1 0.802 0.198 0.802 1.0
F F7 1 0.802 0.198 0.198 1.0
F F8 1 0.198 0.802 0.802 1.0
F F9 1 0.198 0.198 0.802 1.0
[/CIF]
. | [] | null |
|
The material described by TbScSi2 crystallizes in the orthorhombic Amm2 space group. Tb(1) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. Sc(1) is bonded in a 7-coordinate geometry to three equivalent Si(2) and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Tb(1), four equivalent Sc(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), three equivalent Sc(1), and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_TbScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.555
_cell_length_b 5.555
_cell_length_c 3.774
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 135.826
_symmetry_Int_Tables_number 1
_cell_volume 81.148
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.141 0.859 0.500 1.0
Sc Sc1 1 0.862 0.138 0.000 1.0
Si Si2 1 0.421 0.579 0.500 1.0
Si Si3 1 0.576 0.424 0.000 1.0
[/CIF]
. | The material described by TbScSi2 crystallizes in the orthorhombic Amm2 space group. Tb(1) is bonded in a 7-coordinate geometry to three equivalent Si(1) and four equivalent Si(2) atoms. Sc(1) is bonded in a 7-coordinate geometry to three equivalent Si(2) and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Tb(1), four equivalent Sc(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), three equivalent Sc(1), and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_TbScSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.555
_cell_length_b 5.555
_cell_length_c 3.774
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 135.826
_symmetry_Int_Tables_number 1
_cell_volume 81.148
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.141 0.859 0.500 1.0
Sc Sc1 1 0.862 0.138 0.000 1.0
Si Si2 1 0.421 0.579 0.500 1.0
Si Si3 1 0.576 0.424 0.000 1.0
[/CIF]
. | [] | null |
|
The material structure described by V4(CuO4)3 crystallizes in the cubic Im-3 space group. V(1) is bonded to six equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.309
_cell_length_b 6.309
_cell_length_c 6.309
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_cell_volume 193.328
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.500 0.500 0.500 1.0
V V1 1 0.500 0.000 0.000 1.0
V V2 1 0.000 0.500 0.000 1.0
V V3 1 0.000 0.000 0.500 1.0
Cu Cu4 1 0.500 0.500 0.000 1.0
Cu Cu5 1 0.500 0.000 0.500 1.0
Cu Cu6 1 0.000 0.500 0.500 1.0
O O7 1 0.814 0.307 0.121 1.0
O O8 1 0.693 0.507 0.814 1.0
O O9 1 0.493 0.186 0.307 1.0
O O10 1 0.693 0.879 0.186 1.0
O O11 1 0.507 0.814 0.693 1.0
O O12 1 0.307 0.493 0.186 1.0
O O13 1 0.879 0.186 0.693 1.0
O O14 1 0.121 0.814 0.307 1.0
O O15 1 0.307 0.121 0.814 1.0
O O16 1 0.814 0.693 0.507 1.0
O O17 1 0.186 0.307 0.493 1.0
O O18 1 0.186 0.693 0.879 1.0
[/CIF]
. | The material structure described by V4(CuO4)3 crystallizes in the cubic Im-3 space group. V(1) is bonded to six equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 38°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one Cu(1) atom. is represented by the CIF file [CIF]
data_V4(CuO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.309
_cell_length_b 6.309
_cell_length_c 6.309
_cell_angle_alpha 109.471
_cell_angle_beta 109.471
_cell_angle_gamma 109.471
_symmetry_Int_Tables_number 1
_cell_volume 193.328
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.500 0.500 0.500 1.0
V V1 1 0.500 0.000 0.000 1.0
V V2 1 0.000 0.500 0.000 1.0
V V3 1 0.000 0.000 0.500 1.0
Cu Cu4 1 0.500 0.500 0.000 1.0
Cu Cu5 1 0.500 0.000 0.500 1.0
Cu Cu6 1 0.000 0.500 0.500 1.0
O O7 1 0.814 0.307 0.121 1.0
O O8 1 0.693 0.507 0.814 1.0
O O9 1 0.493 0.186 0.307 1.0
O O10 1 0.693 0.879 0.186 1.0
O O11 1 0.507 0.814 0.693 1.0
O O12 1 0.307 0.493 0.186 1.0
O O13 1 0.879 0.186 0.693 1.0
O O14 1 0.121 0.814 0.307 1.0
O O15 1 0.307 0.121 0.814 1.0
O O16 1 0.814 0.693 0.507 1.0
O O17 1 0.186 0.307 0.493 1.0
O O18 1 0.186 0.693 0.879 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Tb3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Tb3In framework. In the Tb3In framework, Tb(1) is bonded in a linear geometry to two equivalent In(1) atoms. In(1) is bonded to six equivalent Tb(1) atoms to form corner-sharing InTb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Tb3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.609
_cell_length_b 5.609
_cell_length_c 5.609
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 176.504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.500 0.000 0.500 1.0
Tb Tb1 1 0.500 0.500 0.000 1.0
Tb Tb2 1 0.000 0.500 0.500 1.0
In In3 1 0.500 0.500 0.500 1.0
C C4 1 0.000 0.000 0.000 1.0
[/CIF]
. | The crystal structure described by Tb3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure consists of one 02329_fluka atom inside a Tb3In framework. In the Tb3In framework, Tb(1) is bonded in a linear geometry to two equivalent In(1) atoms. In(1) is bonded to six equivalent Tb(1) atoms to form corner-sharing InTb6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Tb3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.609
_cell_length_b 5.609
_cell_length_c 5.609
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 176.504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.500 0.000 0.500 1.0
Tb Tb1 1 0.500 0.500 0.000 1.0
Tb Tb2 1 0.000 0.500 0.500 1.0
In In3 1 0.500 0.500 0.500 1.0
C C4 1 0.000 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The compound described by Ga4O5 crystallizes in the orthorhombic Fddd space group. Ga(1) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.604
_cell_length_b 6.604
_cell_length_c 6.674
_cell_angle_alpha 116.715
_cell_angle_beta 116.715
_cell_angle_gamma 95.241
_symmetry_Int_Tables_number 1
_cell_volume 215.920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.278 0.110 0.650 1.0
Ga Ga1 1 0.372 0.540 0.650 1.0
Ga Ga2 1 0.890 0.722 0.350 1.0
Ga Ga3 1 0.972 0.640 0.850 1.0
Ga Ga4 1 0.460 0.628 0.350 1.0
Ga Ga5 1 0.878 0.210 0.850 1.0
Ga Ga6 1 0.360 0.028 0.150 1.0
Ga Ga7 1 0.790 0.122 0.150 1.0
O O8 1 0.180 0.449 0.981 1.0
O O9 1 0.801 0.531 0.981 1.0
O O10 1 0.551 0.820 0.019 1.0
O O11 1 0.070 0.301 0.519 1.0
O O12 1 0.469 0.199 0.019 1.0
O O13 1 0.449 0.219 0.519 1.0
O O14 1 0.699 0.930 0.481 1.0
O O15 1 0.781 0.551 0.481 1.0
O O16 1 0.000 0.000 0.000 1.0
O O17 1 0.250 0.750 0.500 1.0
[/CIF]
. | The compound described by Ga4O5 crystallizes in the orthorhombic Fddd space group. Ga(1) is bonded in a 4-coordinate geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ga4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.604
_cell_length_b 6.604
_cell_length_c 6.674
_cell_angle_alpha 116.715
_cell_angle_beta 116.715
_cell_angle_gamma 95.241
_symmetry_Int_Tables_number 1
_cell_volume 215.920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.278 0.110 0.650 1.0
Ga Ga1 1 0.372 0.540 0.650 1.0
Ga Ga2 1 0.890 0.722 0.350 1.0
Ga Ga3 1 0.972 0.640 0.850 1.0
Ga Ga4 1 0.460 0.628 0.350 1.0
Ga Ga5 1 0.878 0.210 0.850 1.0
Ga Ga6 1 0.360 0.028 0.150 1.0
Ga Ga7 1 0.790 0.122 0.150 1.0
O O8 1 0.180 0.449 0.981 1.0
O O9 1 0.801 0.531 0.981 1.0
O O10 1 0.551 0.820 0.019 1.0
O O11 1 0.070 0.301 0.519 1.0
O O12 1 0.469 0.199 0.019 1.0
O O13 1 0.449 0.219 0.519 1.0
O O14 1 0.699 0.930 0.481 1.0
O O15 1 0.781 0.551 0.481 1.0
O O16 1 0.000 0.000 0.000 1.0
O O17 1 0.250 0.750 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by Cd(AgO2)2 crystallizes in the tetragonal I4_1/amd space group. Ag(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Cd(1) is bonded in a distorted tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag(1) and one Cd(1) atom. is represented by the CIF card [CIF]
data_Cd(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.267
_cell_length_b 7.267
_cell_length_c 7.267
_cell_angle_alpha 131.126
_cell_angle_beta 131.126
_cell_angle_gamma 71.612
_symmetry_Int_Tables_number 1
_cell_volume 213.082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.000 0.000 0.000 1.0
Cd Cd1 1 0.750 0.250 0.500 1.0
Ag Ag2 1 0.375 0.625 0.750 1.0
Ag Ag3 1 0.875 0.625 0.250 1.0
Ag Ag4 1 0.375 0.125 0.750 1.0
Ag Ag5 1 0.375 0.625 0.250 1.0
O O6 1 0.131 0.400 0.269 1.0
O O7 1 0.619 0.389 0.769 1.0
O O8 1 0.600 0.869 0.731 1.0
O O9 1 0.139 0.869 0.269 1.0
O O10 1 0.619 0.850 0.231 1.0
O O11 1 0.131 0.861 0.731 1.0
O O12 1 0.150 0.381 0.769 1.0
O O13 1 0.611 0.381 0.231 1.0
[/CIF]
. | The material structure described by Cd(AgO2)2 crystallizes in the tetragonal I4_1/amd space group. Ag(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Cd(1) is bonded in a distorted tetrahedral geometry to four equivalent O(1) atoms. O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag(1) and one Cd(1) atom. is represented by the CIF card [CIF]
data_Cd(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.267
_cell_length_b 7.267
_cell_length_c 7.267
_cell_angle_alpha 131.126
_cell_angle_beta 131.126
_cell_angle_gamma 71.612
_symmetry_Int_Tables_number 1
_cell_volume 213.082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.000 0.000 0.000 1.0
Cd Cd1 1 0.750 0.250 0.500 1.0
Ag Ag2 1 0.375 0.625 0.750 1.0
Ag Ag3 1 0.875 0.625 0.250 1.0
Ag Ag4 1 0.375 0.125 0.750 1.0
Ag Ag5 1 0.375 0.625 0.250 1.0
O O6 1 0.131 0.400 0.269 1.0
O O7 1 0.619 0.389 0.769 1.0
O O8 1 0.600 0.869 0.731 1.0
O O9 1 0.139 0.869 0.269 1.0
O O10 1 0.619 0.850 0.231 1.0
O O11 1 0.131 0.861 0.731 1.0
O O12 1 0.150 0.381 0.769 1.0
O O13 1 0.611 0.381 0.231 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by MgCd2(CoO2)4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra, corners with two equivalent Cd(2)O4 tetrahedra, and an edgeedge with one Cd(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-58°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, corners with three equivalent Cd(2)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CdO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-70°. In the second Cd site, Cd(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form CdO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), two equivalent Co(1), and one Cd(1) atom to form OCdCo3 tetrahedra that share a cornercorner with one O(1)CdCo3 tetrahedra, corners with four equivalent O(4)CdCo3 tetrahedra, corners with five equivalent O(2)MgCdCo3 trigonal bipyramids, and an edgeedge with one O(1)CdCo3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), two equivalent Co(1), and one Cd(2) atom to form distorted OMgCdCo3 trigonal bipyramids that share corners with two equivalent O(4)CdCo3 tetrahedra, corners with five equivalent O(1)CdCo3 tetrahedra, a cornercorner with one O(2)MgCdCo3 trigonal bipyramid, edges with two equivalent O(4)CdCo3 tetrahedra, and a faceface with one O(2)MgCdCo3 trigonal bipyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Co(2), and one Cd(1) atom. In the fourth O site, O(4) is bonded to one Co(1), two equivalent Co(2), and one Cd(2) atom to form distorted OCdCo3 tetrahedra that share a cornercorner with one O(4)CdCo3 tetrahedra, corners with four equivalent O(1)CdCo3 tetrahedra, corners with two equivalent O(2)MgCdCo3 trigonal bipyramids, an edgeedge with one O(4)CdCo3 tetrahedra, and edges with two equivalent O(2)MgCdCo3 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgCd2(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.021
_cell_length_b 6.334
_cell_length_c 6.226
_cell_angle_alpha 60.561
_cell_angle_beta 90.000
_cell_angle_gamma 118.377
_symmetry_Int_Tables_number 1
_cell_volume 173.294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.774 0.547 0.226 1.0
Cd Cd1 1 0.065 0.129 0.935 1.0
Cd Cd2 1 0.719 0.439 0.781 1.0
Co Co3 1 0.304 0.170 0.415 1.0
Co Co4 1 0.866 0.170 0.415 1.0
Co Co5 1 0.377 0.755 0.371 1.0
Co Co6 1 0.377 0.755 0.875 1.0
O O7 1 0.169 0.338 0.127 1.0
O O8 1 0.593 0.186 0.201 1.0
O O9 1 0.609 0.776 0.112 1.0
O O10 1 0.167 0.776 0.112 1.0
O O11 1 0.593 0.186 0.613 1.0
O O12 1 0.169 0.338 0.535 1.0
O O13 1 0.162 0.739 0.631 1.0
O O14 1 0.577 0.739 0.631 1.0
[/CIF]
. | The crystal structure described by MgCd2(CoO2)4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra, corners with two equivalent Cd(2)O4 tetrahedra, and an edgeedge with one Cd(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-58°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cd(1)O4 tetrahedra, corners with three equivalent Cd(2)O4 tetrahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CdO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-70°. In the second Cd site, Cd(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form CdO4 tetrahedra that share corners with six equivalent Co(2)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Co(2), two equivalent Co(1), and one Cd(1) atom to form OCdCo3 tetrahedra that share a cornercorner with one O(1)CdCo3 tetrahedra, corners with four equivalent O(4)CdCo3 tetrahedra, corners with five equivalent O(2)MgCdCo3 trigonal bipyramids, and an edgeedge with one O(1)CdCo3 tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), two equivalent Co(1), and one Cd(2) atom to form distorted OMgCdCo3 trigonal bipyramids that share corners with two equivalent O(4)CdCo3 tetrahedra, corners with five equivalent O(1)CdCo3 tetrahedra, a cornercorner with one O(2)MgCdCo3 trigonal bipyramid, edges with two equivalent O(4)CdCo3 tetrahedra, and a faceface with one O(2)MgCdCo3 trigonal bipyramid. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Co(2), and one Cd(1) atom. In the fourth O site, O(4) is bonded to one Co(1), two equivalent Co(2), and one Cd(2) atom to form distorted OCdCo3 tetrahedra that share a cornercorner with one O(4)CdCo3 tetrahedra, corners with four equivalent O(1)CdCo3 tetrahedra, corners with two equivalent O(2)MgCdCo3 trigonal bipyramids, an edgeedge with one O(4)CdCo3 tetrahedra, and edges with two equivalent O(2)MgCdCo3 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgCd2(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.021
_cell_length_b 6.334
_cell_length_c 6.226
_cell_angle_alpha 60.561
_cell_angle_beta 90.000
_cell_angle_gamma 118.377
_symmetry_Int_Tables_number 1
_cell_volume 173.294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.774 0.547 0.226 1.0
Cd Cd1 1 0.065 0.129 0.935 1.0
Cd Cd2 1 0.719 0.439 0.781 1.0
Co Co3 1 0.304 0.170 0.415 1.0
Co Co4 1 0.866 0.170 0.415 1.0
Co Co5 1 0.377 0.755 0.371 1.0
Co Co6 1 0.377 0.755 0.875 1.0
O O7 1 0.169 0.338 0.127 1.0
O O8 1 0.593 0.186 0.201 1.0
O O9 1 0.609 0.776 0.112 1.0
O O10 1 0.167 0.776 0.112 1.0
O O11 1 0.593 0.186 0.613 1.0
O O12 1 0.169 0.338 0.535 1.0
O O13 1 0.162 0.739 0.631 1.0
O O14 1 0.577 0.739 0.631 1.0
[/CIF]
. | [] | null |
|
The compound described by Tb3CoGaS7 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tb(1) and two equivalent Co(1) atoms to form STb3Co2 square pyramids that share corners with two equivalent S(1)Tb3Co2 square pyramids, corners with three equivalent S(3)Tb3Ga tetrahedra, edges with four equivalent S(1)Tb3Co2 square pyramids, and faces with two equivalent S(1)Tb3Co2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Tb(1) and one Ga(1) atom. In the third S site, S(3) is bonded to three equivalent Tb(1) and one Ga(1) atom to form corner-sharing STb3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3GaCoS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.589
_cell_length_b 9.589
_cell_length_c 6.123
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 487.551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.154 0.373 0.821 1.0
Tb Tb1 1 0.219 0.846 0.821 1.0
Tb Tb2 1 0.627 0.781 0.821 1.0
Tb Tb3 1 0.846 0.627 0.321 1.0
Tb Tb4 1 0.781 0.154 0.321 1.0
Tb Tb5 1 0.373 0.219 0.321 1.0
Ga Ga6 1 0.667 0.333 0.894 1.0
Ga Ga7 1 0.333 0.667 0.394 1.0
Co Co8 1 0.000 0.000 0.493 1.0
Co Co9 1 0.000 0.000 0.993 1.0
S S10 1 0.871 0.095 0.736 1.0
S S11 1 0.223 0.129 0.736 1.0
S S12 1 0.905 0.777 0.736 1.0
S S13 1 0.129 0.905 0.236 1.0
S S14 1 0.777 0.871 0.236 1.0
S S15 1 0.095 0.223 0.236 1.0
S S16 1 0.432 0.519 0.550 1.0
S S17 1 0.086 0.568 0.550 1.0
S S18 1 0.481 0.914 0.550 1.0
S S19 1 0.568 0.481 0.050 1.0
S S20 1 0.914 0.432 0.050 1.0
S S21 1 0.519 0.086 0.050 1.0
S S22 1 0.667 0.333 0.526 1.0
S S23 1 0.333 0.667 0.026 1.0
[/CIF]
. | The compound described by Tb3CoGaS7 crystallizes in the hexagonal P6_3 space group. Tb(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Co(1) is bonded to six equivalent S(1) atoms to form face-sharing CoS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Tb(1) and two equivalent Co(1) atoms to form STb3Co2 square pyramids that share corners with two equivalent S(1)Tb3Co2 square pyramids, corners with three equivalent S(3)Tb3Ga tetrahedra, edges with four equivalent S(1)Tb3Co2 square pyramids, and faces with two equivalent S(1)Tb3Co2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Tb(1) and one Ga(1) atom. In the third S site, S(3) is bonded to three equivalent Tb(1) and one Ga(1) atom to form corner-sharing STb3Ga tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3GaCoS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.589
_cell_length_b 9.589
_cell_length_c 6.123
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 487.551
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.154 0.373 0.821 1.0
Tb Tb1 1 0.219 0.846 0.821 1.0
Tb Tb2 1 0.627 0.781 0.821 1.0
Tb Tb3 1 0.846 0.627 0.321 1.0
Tb Tb4 1 0.781 0.154 0.321 1.0
Tb Tb5 1 0.373 0.219 0.321 1.0
Ga Ga6 1 0.667 0.333 0.894 1.0
Ga Ga7 1 0.333 0.667 0.394 1.0
Co Co8 1 0.000 0.000 0.493 1.0
Co Co9 1 0.000 0.000 0.993 1.0
S S10 1 0.871 0.095 0.736 1.0
S S11 1 0.223 0.129 0.736 1.0
S S12 1 0.905 0.777 0.736 1.0
S S13 1 0.129 0.905 0.236 1.0
S S14 1 0.777 0.871 0.236 1.0
S S15 1 0.095 0.223 0.236 1.0
S S16 1 0.432 0.519 0.550 1.0
S S17 1 0.086 0.568 0.550 1.0
S S18 1 0.481 0.914 0.550 1.0
S S19 1 0.568 0.481 0.050 1.0
S S20 1 0.914 0.432 0.050 1.0
S S21 1 0.519 0.086 0.050 1.0
S S22 1 0.667 0.333 0.526 1.0
S S23 1 0.333 0.667 0.026 1.0
[/CIF]
. | [] | null |
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The material described by HgTe crystallizes in the orthorhombic Cmcm space group. Hg(1) is bonded to five equivalent Te(1) atoms to form a mixture of corner and edge-sharing HgTe5 trigonal bipyramids. Te(1) is bonded to five equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing TeHg5 square pyramids. is represented by the CIF card [CIF]
data_HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.580
_cell_length_b 4.580
_cell_length_c 5.798
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 98.401
_symmetry_Int_Tables_number 1
_cell_volume 120.310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.343 0.657 0.750 1.0
Hg Hg1 1 0.657 0.343 0.250 1.0
Te Te2 1 0.785 0.215 0.750 1.0
Te Te3 1 0.215 0.785 0.250 1.0
[/CIF]
. | The material described by HgTe crystallizes in the orthorhombic Cmcm space group. Hg(1) is bonded to five equivalent Te(1) atoms to form a mixture of corner and edge-sharing HgTe5 trigonal bipyramids. Te(1) is bonded to five equivalent Hg(1) atoms to form a mixture of distorted corner and edge-sharing TeHg5 square pyramids. is represented by the CIF card [CIF]
data_HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.580
_cell_length_b 4.580
_cell_length_c 5.798
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 98.401
_symmetry_Int_Tables_number 1
_cell_volume 120.310
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.343 0.657 0.750 1.0
Hg Hg1 1 0.657 0.343 0.250 1.0
Te Te2 1 0.785 0.215 0.750 1.0
Te Te3 1 0.215 0.785 0.250 1.0
[/CIF]
. | [] | null |
|
The material described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with three equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), two equivalent Li(3), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.240
_cell_length_b 6.021
_cell_length_c 7.678
_cell_angle_alpha 98.601
_cell_angle_beta 97.144
_cell_angle_gamma 109.895
_symmetry_Int_Tables_number 1
_cell_volume 221.171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.752 0.004 1.0
Li Li1 1 0.503 0.077 0.339 1.0
Li Li2 1 0.493 0.406 0.659 1.0
Li Li3 1 0.500 0.248 0.996 1.0
Li Li4 1 0.507 0.594 0.341 1.0
Li Li5 1 0.497 0.923 0.661 1.0
Li Li6 1 0.000 0.000 0.500 1.0
Mn Mn7 1 0.004 0.832 0.830 1.0
Mn Mn8 1 0.000 0.500 0.500 1.0
Mn Mn9 1 0.996 0.168 0.170 1.0
Mn Mn10 1 0.002 0.324 0.827 1.0
Mn Mn11 1 0.998 0.676 0.173 1.0
O O12 1 0.785 0.552 0.925 1.0
O O13 1 0.772 0.880 0.239 1.0
O O14 1 0.765 0.228 0.588 1.0
O O15 1 0.764 0.062 0.920 1.0
O O16 1 0.764 0.405 0.264 1.0
O O17 1 0.790 0.693 0.589 1.0
O O18 1 0.236 0.938 0.080 1.0
O O19 1 0.210 0.307 0.411 1.0
O O20 1 0.236 0.595 0.736 1.0
O O21 1 0.215 0.448 0.075 1.0
O O22 1 0.235 0.772 0.412 1.0
O O23 1 0.228 0.120 0.761 1.0
[/CIF]
. | The material described by Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share a cornercorner with one Li(4)O6 octahedra, a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the fourth Li site, Li(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, an edgeedge with one Li(3)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, an edgeedge with one Li(2)O6 octahedra, an edgeedge with one Li(4)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Mn(1), and two equivalent Mn(3) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(5)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(6)Li4Mn2 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with three equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(2), one Mn(2), and one Mn(3) atom to form OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(2)Li4Mn2 octahedra, and edges with four equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Mn(3), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share a cornercorner with one O(3)Li4Mn2 octahedra, a cornercorner with one O(6)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent O(5)Li3Mn3 octahedra, an edgeedge with one O(3)Li4Mn2 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with three equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share a cornercorner with one O(5)Li3Mn3 octahedra, a cornercorner with one O(2)Li4Mn2 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with three equivalent O(1)Li3Mn3 octahedra, and edges with three equivalent O(6)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), two equivalent Li(3), one Mn(1), and one Mn(2) atom to form distorted OLi4Mn2 octahedra that share a cornercorner with one O(1)Li3Mn3 octahedra, a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(6)Li4Mn2 octahedra, an edgeedge with one O(1)Li3Mn3 octahedra, an edgeedge with one O(4)Li3Mn3 octahedra, an edgeedge with one O(6)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with three equivalent O(5)Li3Mn3 octahedra, and edges with four equivalent O(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li7Mn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.240
_cell_length_b 6.021
_cell_length_c 7.678
_cell_angle_alpha 98.601
_cell_angle_beta 97.144
_cell_angle_gamma 109.895
_symmetry_Int_Tables_number 1
_cell_volume 221.171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.500 0.752 0.004 1.0
Li Li1 1 0.503 0.077 0.339 1.0
Li Li2 1 0.493 0.406 0.659 1.0
Li Li3 1 0.500 0.248 0.996 1.0
Li Li4 1 0.507 0.594 0.341 1.0
Li Li5 1 0.497 0.923 0.661 1.0
Li Li6 1 0.000 0.000 0.500 1.0
Mn Mn7 1 0.004 0.832 0.830 1.0
Mn Mn8 1 0.000 0.500 0.500 1.0
Mn Mn9 1 0.996 0.168 0.170 1.0
Mn Mn10 1 0.002 0.324 0.827 1.0
Mn Mn11 1 0.998 0.676 0.173 1.0
O O12 1 0.785 0.552 0.925 1.0
O O13 1 0.772 0.880 0.239 1.0
O O14 1 0.765 0.228 0.588 1.0
O O15 1 0.764 0.062 0.920 1.0
O O16 1 0.764 0.405 0.264 1.0
O O17 1 0.790 0.693 0.589 1.0
O O18 1 0.236 0.938 0.080 1.0
O O19 1 0.210 0.307 0.411 1.0
O O20 1 0.236 0.595 0.736 1.0
O O21 1 0.215 0.448 0.075 1.0
O O22 1 0.235 0.772 0.412 1.0
O O23 1 0.228 0.120 0.761 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Zr(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Cs2Zr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.332
_cell_length_b 7.332
_cell_length_c 10.439
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 486.024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.333 0.667 0.436 1.0
Cs Cs1 1 0.667 0.333 0.936 1.0
Cs Cs2 1 0.667 0.333 0.564 1.0
Cs Cs3 1 0.333 0.667 0.064 1.0
Zr Zr4 1 0.000 0.000 0.500 1.0
Zr Zr5 1 0.000 0.000 0.000 1.0
Si Si6 1 0.610 0.765 0.750 1.0
Si Si7 1 0.846 0.610 0.250 1.0
Si Si8 1 0.765 0.154 0.250 1.0
Si Si9 1 0.235 0.846 0.750 1.0
Si Si10 1 0.154 0.390 0.750 1.0
Si Si11 1 0.390 0.235 0.250 1.0
O O12 1 0.260 0.197 0.382 1.0
O O13 1 0.063 0.260 0.882 1.0
O O14 1 0.197 0.937 0.882 1.0
O O15 1 0.803 0.063 0.382 1.0
O O16 1 0.937 0.740 0.382 1.0
O O17 1 0.740 0.803 0.882 1.0
O O18 1 0.740 0.803 0.618 1.0
O O19 1 0.937 0.740 0.118 1.0
O O20 1 0.803 0.063 0.118 1.0
O O21 1 0.197 0.937 0.618 1.0
O O22 1 0.063 0.260 0.618 1.0
O O23 1 0.260 0.197 0.118 1.0
O O24 1 0.512 0.095 0.250 1.0
O O25 1 0.417 0.512 0.750 1.0
O O26 1 0.095 0.583 0.750 1.0
O O27 1 0.905 0.417 0.250 1.0
O O28 1 0.583 0.488 0.250 1.0
O O29 1 0.488 0.905 0.750 1.0
[/CIF]
. | The crystal structure described by Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Zr(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Cs2Zr(SiO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.332
_cell_length_b 7.332
_cell_length_c 10.439
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 486.024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.333 0.667 0.436 1.0
Cs Cs1 1 0.667 0.333 0.936 1.0
Cs Cs2 1 0.667 0.333 0.564 1.0
Cs Cs3 1 0.333 0.667 0.064 1.0
Zr Zr4 1 0.000 0.000 0.500 1.0
Zr Zr5 1 0.000 0.000 0.000 1.0
Si Si6 1 0.610 0.765 0.750 1.0
Si Si7 1 0.846 0.610 0.250 1.0
Si Si8 1 0.765 0.154 0.250 1.0
Si Si9 1 0.235 0.846 0.750 1.0
Si Si10 1 0.154 0.390 0.750 1.0
Si Si11 1 0.390 0.235 0.250 1.0
O O12 1 0.260 0.197 0.382 1.0
O O13 1 0.063 0.260 0.882 1.0
O O14 1 0.197 0.937 0.882 1.0
O O15 1 0.803 0.063 0.382 1.0
O O16 1 0.937 0.740 0.382 1.0
O O17 1 0.740 0.803 0.882 1.0
O O18 1 0.740 0.803 0.618 1.0
O O19 1 0.937 0.740 0.118 1.0
O O20 1 0.803 0.063 0.118 1.0
O O21 1 0.197 0.937 0.618 1.0
O O22 1 0.063 0.260 0.618 1.0
O O23 1 0.260 0.197 0.118 1.0
O O24 1 0.512 0.095 0.250 1.0
O O25 1 0.417 0.512 0.750 1.0
O O26 1 0.095 0.583 0.750 1.0
O O27 1 0.905 0.417 0.250 1.0
O O28 1 0.583 0.488 0.250 1.0
O O29 1 0.488 0.905 0.750 1.0
[/CIF]
. | [] | null |
|
The compound described by MgMn6O11F crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(10), one O(4), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent Mn(6)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(11), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-68°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(5), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(6)O5 square pyramids, edges with two equivalent Mn(4)O6 octahedra, and a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(3), two equivalent O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent Mn(6)O5 square pyramids, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Mn site, Mn(6) is bonded to one O(8), two equivalent O(10), and two equivalent O(5) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-67°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form corner-sharing OMgMn3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(5) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Mn(4) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(6) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.856
_cell_length_b 6.399
_cell_length_c 2.957
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 108.536
_symmetry_Int_Tables_number 1
_cell_volume 212.695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.830 0.665 0.000 1.0
Mn Mn1 1 0.059 0.021 0.000 1.0
Mn Mn2 1 0.340 0.174 0.500 1.0
Mn Mn3 1 0.043 0.502 0.500 1.0
Mn Mn4 1 0.627 0.335 0.000 1.0
Mn Mn5 1 0.332 0.670 0.000 1.0
Mn Mn6 1 0.617 0.841 0.500 1.0
O O7 1 0.165 0.075 0.500 1.0
O O8 1 0.022 0.297 0.000 1.0
O O9 1 0.343 0.370 0.000 1.0
O O10 1 0.007 0.679 0.000 1.0
O O11 1 0.644 0.046 0.000 1.0
O O12 1 0.520 0.275 0.500 1.0
O O13 1 0.221 0.606 0.500 1.0
O O14 1 0.443 0.736 0.500 1.0
O O15 1 0.750 0.430 0.500 1.0
O O16 1 0.652 0.667 0.000 1.0
O O17 1 0.337 0.979 0.000 1.0
F F18 1 0.890 0.893 0.500 1.0
[/CIF]
. | The compound described by MgMn6O11F crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(10), one O(4), two equivalent O(9), and two equivalent F(1) atoms to form MgO4F2 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent Mn(6)O5 square pyramids, edges with two equivalent Mg(1)O4F2 octahedra, and a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to one O(1), one O(6), two equivalent O(11), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(7), two equivalent O(2), and two equivalent O(4) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-68°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(5), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(6)O5 square pyramids, edges with two equivalent Mn(4)O6 octahedra, and a faceface with one Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(3), two equivalent O(7), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with four equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O5 square pyramids, corners with two equivalent Mn(6)O5 square pyramids, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the sixth Mn site, Mn(6) is bonded to one O(8), two equivalent O(10), and two equivalent O(5) atoms to form MnO5 square pyramids that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 50-67°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(3) atoms to form corner-sharing OMgMn3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mn(4) and two equivalent Mn(6) atoms. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(2) and two equivalent Mn(4) atoms. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Mn(3) and two equivalent Mn(5) atoms. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Mn(6) and two equivalent Mn(5) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Mn(4) atoms. In the tenth O site, O(10) is bonded to one Mg(1), one Mn(4), and two equivalent Mn(6) atoms to form distorted corner-sharing OMgMn3 tetrahedra. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(5) and two equivalent Mn(2) atoms. F(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.856
_cell_length_b 6.399
_cell_length_c 2.957
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 108.536
_symmetry_Int_Tables_number 1
_cell_volume 212.695
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.830 0.665 0.000 1.0
Mn Mn1 1 0.059 0.021 0.000 1.0
Mn Mn2 1 0.340 0.174 0.500 1.0
Mn Mn3 1 0.043 0.502 0.500 1.0
Mn Mn4 1 0.627 0.335 0.000 1.0
Mn Mn5 1 0.332 0.670 0.000 1.0
Mn Mn6 1 0.617 0.841 0.500 1.0
O O7 1 0.165 0.075 0.500 1.0
O O8 1 0.022 0.297 0.000 1.0
O O9 1 0.343 0.370 0.000 1.0
O O10 1 0.007 0.679 0.000 1.0
O O11 1 0.644 0.046 0.000 1.0
O O12 1 0.520 0.275 0.500 1.0
O O13 1 0.221 0.606 0.500 1.0
O O14 1 0.443 0.736 0.500 1.0
O O15 1 0.750 0.430 0.500 1.0
O O16 1 0.652 0.667 0.000 1.0
O O17 1 0.337 0.979 0.000 1.0
F F18 1 0.890 0.893 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by ScC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent C(1) atoms to form a mixture of corner, face, and edge-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 46°. C(1) is bonded to six equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing CSc6 pentagonal pyramids. is represented by the CIF file [CIF]
data_ScC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.217
_cell_length_b 3.217
_cell_length_c 5.955
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 53.365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.000 0.000 0.500 1.0
Sc Sc1 1 0.000 0.000 0.000 1.0
C C2 1 0.333 0.667 0.250 1.0
C C3 1 0.667 0.333 0.750 1.0
[/CIF]
. | The material structure described by ScC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to six equivalent C(1) atoms to form a mixture of corner, face, and edge-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 46°. C(1) is bonded to six equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing CSc6 pentagonal pyramids. is represented by the CIF file [CIF]
data_ScC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.217
_cell_length_b 3.217
_cell_length_c 5.955
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 53.365
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.000 0.000 0.500 1.0
Sc Sc1 1 0.000 0.000 0.000 1.0
C C2 1 0.333 0.667 0.250 1.0
C C3 1 0.667 0.333 0.750 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(2), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(2), one Pr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Fe(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.835
_cell_length_b 5.509
_cell_length_c 5.603
_cell_angle_alpha 89.877
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 241.810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.492 0.457 1.0
Pr Pr1 1 0.000 0.011 0.953 1.0
Pr Pr2 1 0.500 0.511 0.546 1.0
Pr Pr3 1 0.500 0.990 0.047 1.0
Fe Fe4 1 0.246 0.500 0.002 1.0
Fe Fe5 1 0.754 0.001 0.499 1.0
Fe Fe6 1 0.754 0.500 0.002 1.0
Fe Fe7 1 0.246 0.001 0.499 1.0
O O8 1 0.212 0.204 0.204 1.0
O O9 1 0.793 0.292 0.708 1.0
O O10 1 0.707 0.791 0.790 1.0
O O11 1 0.297 0.712 0.288 1.0
O O12 1 0.293 0.791 0.790 1.0
O O13 1 0.703 0.712 0.288 1.0
O O14 1 0.788 0.204 0.204 1.0
O O15 1 0.207 0.292 0.708 1.0
O O16 1 0.000 0.581 0.027 1.0
O O17 1 0.000 0.914 0.522 1.0
O O18 1 0.500 0.422 0.980 1.0
O O19 1 0.500 0.081 0.483 1.0
[/CIF]
. | The crystal structure described by CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Pr site, Pr(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(1), one Pr(2), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Pr(1), one Pr(2), one Pr(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Pr(2), one Pr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Pr(1), and two equivalent Fe(2) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Pr(2), one Pr(3), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.835
_cell_length_b 5.509
_cell_length_c 5.603
_cell_angle_alpha 89.877
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 241.810
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.000 0.492 0.457 1.0
Pr Pr1 1 0.000 0.011 0.953 1.0
Pr Pr2 1 0.500 0.511 0.546 1.0
Pr Pr3 1 0.500 0.990 0.047 1.0
Fe Fe4 1 0.246 0.500 0.002 1.0
Fe Fe5 1 0.754 0.001 0.499 1.0
Fe Fe6 1 0.754 0.500 0.002 1.0
Fe Fe7 1 0.246 0.001 0.499 1.0
O O8 1 0.212 0.204 0.204 1.0
O O9 1 0.793 0.292 0.708 1.0
O O10 1 0.707 0.791 0.790 1.0
O O11 1 0.297 0.712 0.288 1.0
O O12 1 0.293 0.791 0.790 1.0
O O13 1 0.703 0.712 0.288 1.0
O O14 1 0.788 0.204 0.204 1.0
O O15 1 0.207 0.292 0.708 1.0
O O16 1 0.000 0.581 0.027 1.0
O O17 1 0.000 0.914 0.522 1.0
O O18 1 0.500 0.422 0.980 1.0
O O19 1 0.500 0.081 0.483 1.0
[/CIF]
. | [] | null |
|
The material structure described by LiCeCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. Ce(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ce(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ce(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCePCO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.000
_cell_length_b 5.227
_cell_length_c 9.140
_cell_angle_alpha 86.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 333.810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.505 0.760 0.803 1.0
Li Li1 1 0.005 0.240 0.197 1.0
Ce Ce2 1 0.239 0.220 0.657 1.0
Ce Ce3 1 0.739 0.780 0.343 1.0
P P4 1 0.741 0.278 0.580 1.0
P P5 1 0.241 0.722 0.420 1.0
C C6 1 0.265 0.274 0.951 1.0
C C7 1 0.765 0.726 0.049 1.0
O O8 1 0.717 0.695 0.922 1.0
O O9 1 0.271 0.047 0.892 1.0
O O10 1 0.304 0.465 0.852 1.0
O O11 1 0.922 0.212 0.670 1.0
O O12 1 0.564 0.144 0.652 1.0
O O13 1 0.265 0.807 0.581 1.0
O O14 1 0.710 0.573 0.567 1.0
O O15 1 0.210 0.427 0.433 1.0
O O16 1 0.765 0.193 0.419 1.0
O O17 1 0.064 0.856 0.348 1.0
O O18 1 0.422 0.788 0.330 1.0
O O19 1 0.804 0.535 0.148 1.0
O O20 1 0.771 0.953 0.108 1.0
O O21 1 0.217 0.305 0.078 1.0
[/CIF]
. | The material structure described by LiCeCPO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. Ce(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Ce(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ce(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ce(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCePCO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.000
_cell_length_b 5.227
_cell_length_c 9.140
_cell_angle_alpha 86.562
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 333.810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.505 0.760 0.803 1.0
Li Li1 1 0.005 0.240 0.197 1.0
Ce Ce2 1 0.239 0.220 0.657 1.0
Ce Ce3 1 0.739 0.780 0.343 1.0
P P4 1 0.741 0.278 0.580 1.0
P P5 1 0.241 0.722 0.420 1.0
C C6 1 0.265 0.274 0.951 1.0
C C7 1 0.765 0.726 0.049 1.0
O O8 1 0.717 0.695 0.922 1.0
O O9 1 0.271 0.047 0.892 1.0
O O10 1 0.304 0.465 0.852 1.0
O O11 1 0.922 0.212 0.670 1.0
O O12 1 0.564 0.144 0.652 1.0
O O13 1 0.265 0.807 0.581 1.0
O O14 1 0.710 0.573 0.567 1.0
O O15 1 0.210 0.427 0.433 1.0
O O16 1 0.765 0.193 0.419 1.0
O O17 1 0.064 0.856 0.348 1.0
O O18 1 0.422 0.788 0.330 1.0
O O19 1 0.804 0.535 0.148 1.0
O O20 1 0.771 0.953 0.108 1.0
O O21 1 0.217 0.305 0.078 1.0
[/CIF]
. | [] | null |
|
The structure described by Mg6HfTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Ti(1) atoms to form distorted MgHf2Mg8Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, and faces with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Hf(1)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Ti(1) atoms to form distorted MgHf2Mg8Ti2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with four equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with two equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Ti(1)Hf2Mg10 cuboctahedra. Hf(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted HfMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with six equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form TiHf2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Mg(4)Hf2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.972
_cell_length_b 6.266
_cell_length_c 6.418
_cell_angle_alpha 119.218
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 174.481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.500 0.680 0.360 1.0
Mg Mg1 1 1.000 0.824 0.161 1.0
Mg Mg2 1 0.000 0.337 0.161 1.0
Mg Mg3 1 1.000 0.332 0.664 1.0
Mg Mg4 1 0.500 0.679 0.841 1.0
Mg Mg5 1 0.500 0.162 0.841 1.0
Mg Mg6 1 0.500 0.167 0.334 1.0
Ti Ti7 1 1.000 0.819 0.637 1.0
[/CIF]
. | The structure described by Mg6HfTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Ti(1) atoms to form distorted MgHf2Mg8Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, and faces with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Hf(1)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent Ti(1) atoms to form distorted MgHf2Mg8Ti2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with four equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with two equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Ti(1)Hf2Mg10 cuboctahedra. Hf(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted HfMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Hf2Mg10 cuboctahedra, corners with six equivalent Hf(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(4)Hf2Mg10 cuboctahedra, edges with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Ti(1)Hf2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(4)Hf2Mg10 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms to form TiHf2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Hf2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, edges with four equivalent Hf(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Hf(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Hf2Mg10 cuboctahedra, faces with four equivalent Mg(1)Hf2Mg8Ti2 cuboctahedra, faces with four equivalent Mg(3)Hf2Mg8Ti2 cuboctahedra, and faces with six equivalent Mg(4)Hf2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_HfMg6Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.972
_cell_length_b 6.266
_cell_length_c 6.418
_cell_angle_alpha 119.218
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 174.481
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.500 0.680 0.360 1.0
Mg Mg1 1 1.000 0.824 0.161 1.0
Mg Mg2 1 0.000 0.337 0.161 1.0
Mg Mg3 1 1.000 0.332 0.664 1.0
Mg Mg4 1 0.500 0.679 0.841 1.0
Mg Mg5 1 0.500 0.162 0.841 1.0
Mg Mg6 1 0.500 0.167 0.334 1.0
Ti Ti7 1 1.000 0.819 0.637 1.0
[/CIF]
. | [] | null |
|
The structure described by OsF4(OsO3F)2Os(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroosmium molecules, two Os(OF)2 clusters, and four OsO3F clusters. In each Os(OF)2 cluster, Os(3) is bonded in a tetrahedral geometry to one O(3), one O(6), one F(12), and one F(16) atom. There are two inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Os(3) atom. In the second O site, O(6) is bonded in a single-bond geometry to one Os(3) atom. There are two inequivalent F sites. In the first F site, F(12) is bonded in a single-bond geometry to one Os(3) atom. In the second F site, F(16) is bonded in a single-bond geometry to one Os(3) atom. In each OsO3F cluster, Os(2) is bonded in a tetrahedral geometry to one O(1), one O(16), one O(4), and one F(11) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Os(2) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Os(2) atom. In the third O site, O(16) is bonded in a single-bond geometry to one Os(2) atom. F(11) is bonded in a single-bond geometry to one Os(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Os(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.680
_cell_length_b 8.793
_cell_length_c 9.134
_cell_angle_alpha 90.613
_cell_angle_beta 90.500
_cell_angle_gamma 90.151
_symmetry_Int_Tables_number 1
_cell_volume 697.110
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 1.000 0.001 0.000 1.0
Os Os1 1 0.499 0.758 0.001 1.0
Os Os2 1 0.501 0.252 0.972 1.0
Os Os3 1 0.990 0.500 0.751 1.0
Os Os4 1 0.503 0.498 0.497 1.0
Os Os5 1 0.258 1.000 0.499 1.0
Os Os6 1 0.749 0.998 0.487 1.0
Os Os7 1 0.000 0.500 0.276 1.0
O O8 1 0.385 0.861 0.881 1.0
O O9 1 0.889 0.384 0.867 1.0
O O10 1 0.381 0.368 0.876 1.0
O O11 1 0.607 0.638 0.888 1.0
O O12 1 0.108 0.614 0.862 1.0
O O13 1 0.619 0.133 0.878 1.0
O O14 1 0.888 0.620 0.638 1.0
O O15 1 0.860 0.108 0.610 1.0
O O16 1 0.361 0.121 0.613 1.0
O O17 1 0.875 0.885 0.390 1.0
O O18 1 0.362 0.884 0.382 1.0
O O19 1 0.882 0.383 0.372 1.0
O O20 1 0.120 0.617 0.374 1.0
O O21 1 0.635 0.123 0.392 1.0
O O22 1 0.140 0.112 0.388 1.0
O O23 1 0.620 0.861 0.115 1.0
F F24 1 0.878 0.878 0.875 1.0
F F25 1 0.124 0.120 0.876 1.0
F F26 1 0.634 0.883 0.621 1.0
F F27 1 0.131 0.883 0.619 1.0
F F28 1 0.380 0.623 0.620 1.0
F F29 1 0.622 0.379 0.626 1.0
F F30 1 0.120 0.382 0.633 1.0
F F31 1 0.622 0.626 0.378 1.0
F F32 1 0.372 0.379 0.378 1.0
F F33 1 0.902 0.596 0.115 1.0
F F34 1 0.385 0.628 0.121 1.0
F F35 1 0.595 0.349 0.137 1.0
F F36 1 0.124 0.878 0.122 1.0
F F37 1 0.879 0.124 0.124 1.0
F F38 1 0.096 0.402 0.114 1.0
F F39 1 0.404 0.153 0.131 1.0
[/CIF]
. | The structure described by OsF4(OsO3F)2Os(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroosmium molecules, two Os(OF)2 clusters, and four OsO3F clusters. In each Os(OF)2 cluster, Os(3) is bonded in a tetrahedral geometry to one O(3), one O(6), one F(12), and one F(16) atom. There are two inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one Os(3) atom. In the second O site, O(6) is bonded in a single-bond geometry to one Os(3) atom. There are two inequivalent F sites. In the first F site, F(12) is bonded in a single-bond geometry to one Os(3) atom. In the second F site, F(16) is bonded in a single-bond geometry to one Os(3) atom. In each OsO3F cluster, Os(2) is bonded in a tetrahedral geometry to one O(1), one O(16), one O(4), and one F(11) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Os(2) atom. In the second O site, O(4) is bonded in a single-bond geometry to one Os(2) atom. In the third O site, O(16) is bonded in a single-bond geometry to one Os(2) atom. F(11) is bonded in a single-bond geometry to one Os(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Os(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.680
_cell_length_b 8.793
_cell_length_c 9.134
_cell_angle_alpha 90.613
_cell_angle_beta 90.500
_cell_angle_gamma 90.151
_symmetry_Int_Tables_number 1
_cell_volume 697.110
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 1.000 0.001 0.000 1.0
Os Os1 1 0.499 0.758 0.001 1.0
Os Os2 1 0.501 0.252 0.972 1.0
Os Os3 1 0.990 0.500 0.751 1.0
Os Os4 1 0.503 0.498 0.497 1.0
Os Os5 1 0.258 1.000 0.499 1.0
Os Os6 1 0.749 0.998 0.487 1.0
Os Os7 1 0.000 0.500 0.276 1.0
O O8 1 0.385 0.861 0.881 1.0
O O9 1 0.889 0.384 0.867 1.0
O O10 1 0.381 0.368 0.876 1.0
O O11 1 0.607 0.638 0.888 1.0
O O12 1 0.108 0.614 0.862 1.0
O O13 1 0.619 0.133 0.878 1.0
O O14 1 0.888 0.620 0.638 1.0
O O15 1 0.860 0.108 0.610 1.0
O O16 1 0.361 0.121 0.613 1.0
O O17 1 0.875 0.885 0.390 1.0
O O18 1 0.362 0.884 0.382 1.0
O O19 1 0.882 0.383 0.372 1.0
O O20 1 0.120 0.617 0.374 1.0
O O21 1 0.635 0.123 0.392 1.0
O O22 1 0.140 0.112 0.388 1.0
O O23 1 0.620 0.861 0.115 1.0
F F24 1 0.878 0.878 0.875 1.0
F F25 1 0.124 0.120 0.876 1.0
F F26 1 0.634 0.883 0.621 1.0
F F27 1 0.131 0.883 0.619 1.0
F F28 1 0.380 0.623 0.620 1.0
F F29 1 0.622 0.379 0.626 1.0
F F30 1 0.120 0.382 0.633 1.0
F F31 1 0.622 0.626 0.378 1.0
F F32 1 0.372 0.379 0.378 1.0
F F33 1 0.902 0.596 0.115 1.0
F F34 1 0.385 0.628 0.121 1.0
F F35 1 0.595 0.349 0.137 1.0
F F36 1 0.124 0.878 0.122 1.0
F F37 1 0.879 0.124 0.124 1.0
F F38 1 0.096 0.402 0.114 1.0
F F39 1 0.404 0.153 0.131 1.0
[/CIF]
. | [] | null |
|
The material described by Mg6CuBiO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Bi(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Cu(1), and one Bi(1) atom to form OMg4CuBi octahedra that share corners with six equivalent O(1)Mg4CuBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with four equivalent O(1)Mg4CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4CuBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4CuBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg6CuBiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.983
_cell_length_b 4.472
_cell_length_c 4.472
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 179.615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.500 0.500 1.0
Mg Mg1 1 0.500 0.500 0.500 1.0
Mg Mg2 1 0.225 0.000 0.500 1.0
Mg Mg3 1 0.775 0.000 0.500 1.0
Mg Mg4 1 0.225 0.500 0.000 1.0
Mg Mg5 1 0.775 0.500 0.000 1.0
Cu Cu6 1 0.000 0.000 0.000 1.0
Bi Bi7 1 0.500 0.000 0.000 1.0
O O8 1 0.241 0.000 0.000 1.0
O O9 1 0.759 0.000 0.000 1.0
O O10 1 0.251 0.500 0.500 1.0
O O11 1 0.749 0.500 0.500 1.0
O O12 1 0.000 0.000 0.500 1.0
O O13 1 0.500 0.000 0.500 1.0
O O14 1 0.000 0.500 0.000 1.0
O O15 1 0.500 0.500 0.000 1.0
[/CIF]
. | The material described by Mg6CuBiO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Cu(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Bi(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form BiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Mg(3), one Cu(1), and one Bi(1) atom to form OMg4CuBi octahedra that share corners with six equivalent O(1)Mg4CuBi octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Mg(1), one Mg(2), and four equivalent Mg(3) atoms to form OMg6 octahedra that share corners with six equivalent O(2)Mg6 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, and edges with four equivalent O(1)Mg4CuBi octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), and two equivalent Cu(1) atoms to form OMg4Cu2 octahedra that share corners with two equivalent O(4)Mg4Bi2 octahedra, corners with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(3)Mg4Cu2 octahedra, edges with four equivalent O(1)Mg4CuBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(2), two equivalent Mg(3), and two equivalent Bi(1) atoms to form OMg4Bi2 octahedra that share corners with two equivalent O(3)Mg4Cu2 octahedra, corners with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(4)Mg4Bi2 octahedra, edges with four equivalent O(1)Mg4CuBi octahedra, and edges with four equivalent O(2)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mg6CuBiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.983
_cell_length_b 4.472
_cell_length_c 4.472
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 179.615
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.000 0.500 0.500 1.0
Mg Mg1 1 0.500 0.500 0.500 1.0
Mg Mg2 1 0.225 0.000 0.500 1.0
Mg Mg3 1 0.775 0.000 0.500 1.0
Mg Mg4 1 0.225 0.500 0.000 1.0
Mg Mg5 1 0.775 0.500 0.000 1.0
Cu Cu6 1 0.000 0.000 0.000 1.0
Bi Bi7 1 0.500 0.000 0.000 1.0
O O8 1 0.241 0.000 0.000 1.0
O O9 1 0.759 0.000 0.000 1.0
O O10 1 0.251 0.500 0.500 1.0
O O11 1 0.749 0.500 0.500 1.0
O O12 1 0.000 0.000 0.500 1.0
O O13 1 0.500 0.000 0.500 1.0
O O14 1 0.000 0.500 0.000 1.0
O O15 1 0.500 0.500 0.000 1.0
[/CIF]
. | [] | null |
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The material structure described by LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share a cornercorner with one Mo(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(2)O6 octahedra, and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(1)O6 octahedra, and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMo4(P2O11)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.474
_cell_length_b 7.574
_cell_length_c 9.096
_cell_angle_alpha 105.729
_cell_angle_beta 90.249
_cell_angle_gamma 90.545
_symmetry_Int_Tables_number 1
_cell_volume 429.266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.500 0.000 1.0
Mo Mo1 1 0.745 0.831 0.147 1.0
Mo Mo2 1 0.753 0.609 0.703 1.0
Mo Mo3 1 0.247 0.391 0.297 1.0
Mo Mo4 1 0.255 0.169 0.853 1.0
P P5 1 0.247 0.924 0.117 1.0
P P6 1 0.751 0.490 0.325 1.0
P P7 1 0.249 0.510 0.675 1.0
P P8 1 0.753 0.076 0.883 1.0
O O9 1 0.759 0.967 0.328 1.0
O O10 1 0.441 0.803 0.117 1.0
O O11 1 0.060 0.792 0.110 1.0
O O12 1 0.757 0.908 0.749 1.0
O O13 1 0.250 0.974 0.960 1.0
O O14 1 0.766 0.582 0.190 1.0
O O15 1 0.244 0.624 0.362 1.0
O O16 1 0.747 0.637 0.479 1.0
O O17 1 0.063 0.640 0.690 1.0
O O18 1 0.445 0.634 0.700 1.0
O O19 1 0.233 0.361 0.092 1.0
O O20 1 0.767 0.639 0.908 1.0
O O21 1 0.555 0.366 0.300 1.0
O O22 1 0.937 0.360 0.310 1.0
O O23 1 0.253 0.363 0.521 1.0
O O24 1 0.756 0.376 0.638 1.0
O O25 1 0.234 0.418 0.810 1.0
O O26 1 0.750 0.026 0.040 1.0
O O27 1 0.243 0.092 0.251 1.0
O O28 1 0.940 0.208 0.890 1.0
O O29 1 0.559 0.197 0.883 1.0
O O30 1 0.241 0.033 0.672 1.0
[/CIF]
. | The material structure described by LiMo4(P2O11)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MoO6 octahedra that share a cornercorner with one Mo(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Mo site, Mo(2) is bonded to one O(10), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted MoO6 octahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(1)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(2)O6 octahedra, and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Li(1)O6 octahedra, a cornercorner with one Mo(1)O6 octahedra, and corners with three equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMo4(P2O11)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.474
_cell_length_b 7.574
_cell_length_c 9.096
_cell_angle_alpha 105.729
_cell_angle_beta 90.249
_cell_angle_gamma 90.545
_symmetry_Int_Tables_number 1
_cell_volume 429.266
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.000 0.500 0.000 1.0
Mo Mo1 1 0.745 0.831 0.147 1.0
Mo Mo2 1 0.753 0.609 0.703 1.0
Mo Mo3 1 0.247 0.391 0.297 1.0
Mo Mo4 1 0.255 0.169 0.853 1.0
P P5 1 0.247 0.924 0.117 1.0
P P6 1 0.751 0.490 0.325 1.0
P P7 1 0.249 0.510 0.675 1.0
P P8 1 0.753 0.076 0.883 1.0
O O9 1 0.759 0.967 0.328 1.0
O O10 1 0.441 0.803 0.117 1.0
O O11 1 0.060 0.792 0.110 1.0
O O12 1 0.757 0.908 0.749 1.0
O O13 1 0.250 0.974 0.960 1.0
O O14 1 0.766 0.582 0.190 1.0
O O15 1 0.244 0.624 0.362 1.0
O O16 1 0.747 0.637 0.479 1.0
O O17 1 0.063 0.640 0.690 1.0
O O18 1 0.445 0.634 0.700 1.0
O O19 1 0.233 0.361 0.092 1.0
O O20 1 0.767 0.639 0.908 1.0
O O21 1 0.555 0.366 0.300 1.0
O O22 1 0.937 0.360 0.310 1.0
O O23 1 0.253 0.363 0.521 1.0
O O24 1 0.756 0.376 0.638 1.0
O O25 1 0.234 0.418 0.810 1.0
O O26 1 0.750 0.026 0.040 1.0
O O27 1 0.243 0.092 0.251 1.0
O O28 1 0.940 0.208 0.890 1.0
O O29 1 0.559 0.197 0.883 1.0
O O30 1 0.241 0.033 0.672 1.0
[/CIF]
. | [] | null |
|
The material structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Co site, Co(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Co(1), and one Co(5) atom to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(3)Li3MnCo2 octahedra, corners with three equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and edges with three equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Co(2), and one Co(5) atom to form distorted OLi4Co2 octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Co(1), and one Co(2) atom to form distorted OLi4Co2 octahedra that share corners with three equivalent O(3)Li3MnCo2 octahedra, corners with three equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(7)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(5) atom to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.715
_cell_length_b 5.916
_cell_length_c 10.043
_cell_angle_alpha 75.840
_cell_angle_beta 73.981
_cell_angle_gamma 61.448
_symmetry_Int_Tables_number 1
_cell_volume 284.075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.742 0.752 0.263 1.0
Li Li1 1 0.750 0.256 0.744 1.0
Li Li2 1 0.747 0.252 0.254 1.0
Li Li3 1 0.753 0.749 0.748 1.0
Li Li4 1 0.247 0.251 0.252 1.0
Li Li5 1 0.253 0.748 0.746 1.0
Li Li6 1 0.250 0.744 0.256 1.0
Li Li7 1 0.258 0.248 0.737 1.0
Li Li8 1 0.500 0.000 0.500 1.0
Mn Mn9 1 0.000 0.000 0.000 1.0
Mn Mn10 1 0.000 0.500 0.000 1.0
Co Co11 1 0.000 0.500 0.500 1.0
Co Co12 1 0.000 0.000 0.500 1.0
Co Co13 1 0.500 0.500 0.000 1.0
Co Co14 1 0.500 0.000 0.000 1.0
Co Co15 1 0.500 0.500 0.500 1.0
O O16 1 0.632 0.103 0.122 1.0
O O17 1 0.643 0.608 0.609 1.0
O O18 1 0.627 0.626 0.113 1.0
O O19 1 0.636 0.160 0.600 1.0
O O20 1 0.147 0.602 0.116 1.0
O O21 1 0.105 0.161 0.600 1.0
O O22 1 0.123 0.108 0.124 1.0
O O23 1 0.142 0.601 0.618 1.0
O O24 1 0.858 0.399 0.382 1.0
O O25 1 0.877 0.892 0.876 1.0
O O26 1 0.895 0.839 0.400 1.0
O O27 1 0.853 0.398 0.884 1.0
O O28 1 0.364 0.840 0.400 1.0
O O29 1 0.373 0.374 0.887 1.0
O O30 1 0.357 0.392 0.391 1.0
O O31 1 0.368 0.897 0.878 1.0
[/CIF]
. | The material structure described by Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(1)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, an edgeedge with one Li(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Co(1)O6 octahedra, an edgeedge with one Co(2)O6 octahedra, an edgeedge with one Co(3)O6 octahedra, an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the fifth Li site, Li(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Co site, Co(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fifth Co site, Co(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Co(1), and one Co(5) atom to form OLi4Co2 octahedra that share corners with three equivalent O(7)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(2), one Co(3), and one Co(4) atom to form OLi3MnCo2 octahedra that share corners with three equivalent O(3)Li3MnCo2 octahedra, corners with three equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, and edges with three equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Co(2), and one Co(5) atom to form distorted OLi4Co2 octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one Mn(1), one Mn(2), and one Co(3) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(5)Li3Mn2Co octahedra, corners with three equivalent O(4)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(2)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(7)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Co(1), and one Co(2) atom to form distorted OLi4Co2 octahedra that share corners with three equivalent O(3)Li3MnCo2 octahedra, corners with three equivalent O(6)Li4Co2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(1)Li3MnCo2 octahedra, edges with three equivalent O(8)Li3Co3 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, and edges with three equivalent O(4)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Co(4) atom to form OLi3Mn2Co octahedra that share corners with three equivalent O(7)Li3Mn2Co octahedra, corners with three equivalent O(2)Li4Co2 octahedra, an edgeedge with one O(8)Li3Co3 octahedra, an edgeedge with one O(4)Li4Co2 octahedra, an edgeedge with one O(6)Li4Co2 octahedra, edges with three equivalent O(5)Li3Mn2Co octahedra, edges with three equivalent O(1)Li3MnCo2 octahedra, and edges with three equivalent O(3)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(2), and one Co(5) atom to form OLi3Co3 octahedra that share corners with three equivalent O(8)Li3Co3 octahedra, corners with three equivalent O(1)Li3MnCo2 octahedra, an edgeedge with one O(5)Li3Mn2Co octahedra, an edgeedge with one O(7)Li3Mn2Co octahedra, an edgeedge with one O(3)Li3MnCo2 octahedra, edges with three equivalent O(2)Li4Co2 octahedra, edges with three equivalent O(4)Li4Co2 octahedra, and edges with three equivalent O(6)Li4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li9Mn2Co5O16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.715
_cell_length_b 5.916
_cell_length_c 10.043
_cell_angle_alpha 75.840
_cell_angle_beta 73.981
_cell_angle_gamma 61.448
_symmetry_Int_Tables_number 1
_cell_volume 284.075
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.742 0.752 0.263 1.0
Li Li1 1 0.750 0.256 0.744 1.0
Li Li2 1 0.747 0.252 0.254 1.0
Li Li3 1 0.753 0.749 0.748 1.0
Li Li4 1 0.247 0.251 0.252 1.0
Li Li5 1 0.253 0.748 0.746 1.0
Li Li6 1 0.250 0.744 0.256 1.0
Li Li7 1 0.258 0.248 0.737 1.0
Li Li8 1 0.500 0.000 0.500 1.0
Mn Mn9 1 0.000 0.000 0.000 1.0
Mn Mn10 1 0.000 0.500 0.000 1.0
Co Co11 1 0.000 0.500 0.500 1.0
Co Co12 1 0.000 0.000 0.500 1.0
Co Co13 1 0.500 0.500 0.000 1.0
Co Co14 1 0.500 0.000 0.000 1.0
Co Co15 1 0.500 0.500 0.500 1.0
O O16 1 0.632 0.103 0.122 1.0
O O17 1 0.643 0.608 0.609 1.0
O O18 1 0.627 0.626 0.113 1.0
O O19 1 0.636 0.160 0.600 1.0
O O20 1 0.147 0.602 0.116 1.0
O O21 1 0.105 0.161 0.600 1.0
O O22 1 0.123 0.108 0.124 1.0
O O23 1 0.142 0.601 0.618 1.0
O O24 1 0.858 0.399 0.382 1.0
O O25 1 0.877 0.892 0.876 1.0
O O26 1 0.895 0.839 0.400 1.0
O O27 1 0.853 0.398 0.884 1.0
O O28 1 0.364 0.840 0.400 1.0
O O29 1 0.373 0.374 0.887 1.0
O O30 1 0.357 0.392 0.391 1.0
O O31 1 0.368 0.897 0.878 1.0
[/CIF]
. | [] | null |
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The material structure described by Li2CuF4 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with four equivalent Cu(1)F4 tetrahedra. In the second Li site, Li(2) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with four equivalent Cu(1)F4 tetrahedra. Cu(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form CuF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Li(2)F4 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.863
_cell_length_b 8.863
_cell_length_c 8.863
_cell_angle_alpha 107.013
_cell_angle_beta 107.013
_cell_angle_gamma 107.013
_symmetry_Int_Tables_number 1
_cell_volume 579.566
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.873 0.274 0.106 1.0
Li Li1 1 0.894 0.127 0.726 1.0
Li Li2 1 0.797 0.389 0.563 1.0
Li Li3 1 0.726 0.894 0.127 1.0
Li Li4 1 0.611 0.437 0.203 1.0
Li Li5 1 0.563 0.797 0.389 1.0
Li Li6 1 0.437 0.203 0.611 1.0
Li Li7 1 0.389 0.563 0.797 1.0
Li Li8 1 0.274 0.106 0.873 1.0
Li Li9 1 0.203 0.611 0.437 1.0
Li Li10 1 0.106 0.873 0.274 1.0
Li Li11 1 0.127 0.726 0.894 1.0
Cu Cu12 1 0.936 0.773 0.536 1.0
Cu Cu13 1 0.464 0.064 0.227 1.0
Cu Cu14 1 0.773 0.536 0.936 1.0
Cu Cu15 1 0.227 0.464 0.064 1.0
Cu Cu16 1 0.536 0.936 0.773 1.0
Cu Cu17 1 0.064 0.227 0.464 1.0
F F18 1 0.711 0.041 0.008 1.0
F F19 1 0.916 0.247 0.585 1.0
F F20 1 0.992 0.289 0.959 1.0
F F21 1 0.753 0.415 0.084 1.0
F F22 1 0.957 0.627 0.662 1.0
F F23 1 0.959 0.992 0.289 1.0
F F24 1 0.633 0.300 0.333 1.0
F F25 1 0.700 0.667 0.367 1.0
F F26 1 0.667 0.367 0.700 1.0
F F27 1 0.373 0.338 0.043 1.0
F F28 1 0.585 0.916 0.247 1.0
F F29 1 0.338 0.043 0.373 1.0
F F30 1 0.662 0.957 0.627 1.0
F F31 1 0.415 0.084 0.753 1.0
F F32 1 0.627 0.662 0.957 1.0
F F33 1 0.333 0.633 0.300 1.0
F F34 1 0.300 0.333 0.633 1.0
F F35 1 0.367 0.700 0.667 1.0
F F36 1 0.041 0.008 0.711 1.0
F F37 1 0.043 0.373 0.338 1.0
F F38 1 0.247 0.585 0.916 1.0
F F39 1 0.008 0.711 0.041 1.0
F F40 1 0.084 0.753 0.415 1.0
F F41 1 0.289 0.959 0.992 1.0
[/CIF]
. | The material structure described by Li2CuF4 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with four equivalent Cu(1)F4 tetrahedra. In the second Li site, Li(2) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with four equivalent Cu(1)F4 tetrahedra. Cu(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form CuF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra and corners with four equivalent Li(2)F4 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.863
_cell_length_b 8.863
_cell_length_c 8.863
_cell_angle_alpha 107.013
_cell_angle_beta 107.013
_cell_angle_gamma 107.013
_symmetry_Int_Tables_number 1
_cell_volume 579.566
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.873 0.274 0.106 1.0
Li Li1 1 0.894 0.127 0.726 1.0
Li Li2 1 0.797 0.389 0.563 1.0
Li Li3 1 0.726 0.894 0.127 1.0
Li Li4 1 0.611 0.437 0.203 1.0
Li Li5 1 0.563 0.797 0.389 1.0
Li Li6 1 0.437 0.203 0.611 1.0
Li Li7 1 0.389 0.563 0.797 1.0
Li Li8 1 0.274 0.106 0.873 1.0
Li Li9 1 0.203 0.611 0.437 1.0
Li Li10 1 0.106 0.873 0.274 1.0
Li Li11 1 0.127 0.726 0.894 1.0
Cu Cu12 1 0.936 0.773 0.536 1.0
Cu Cu13 1 0.464 0.064 0.227 1.0
Cu Cu14 1 0.773 0.536 0.936 1.0
Cu Cu15 1 0.227 0.464 0.064 1.0
Cu Cu16 1 0.536 0.936 0.773 1.0
Cu Cu17 1 0.064 0.227 0.464 1.0
F F18 1 0.711 0.041 0.008 1.0
F F19 1 0.916 0.247 0.585 1.0
F F20 1 0.992 0.289 0.959 1.0
F F21 1 0.753 0.415 0.084 1.0
F F22 1 0.957 0.627 0.662 1.0
F F23 1 0.959 0.992 0.289 1.0
F F24 1 0.633 0.300 0.333 1.0
F F25 1 0.700 0.667 0.367 1.0
F F26 1 0.667 0.367 0.700 1.0
F F27 1 0.373 0.338 0.043 1.0
F F28 1 0.585 0.916 0.247 1.0
F F29 1 0.338 0.043 0.373 1.0
F F30 1 0.662 0.957 0.627 1.0
F F31 1 0.415 0.084 0.753 1.0
F F32 1 0.627 0.662 0.957 1.0
F F33 1 0.333 0.633 0.300 1.0
F F34 1 0.300 0.333 0.633 1.0
F F35 1 0.367 0.700 0.667 1.0
F F36 1 0.041 0.008 0.711 1.0
F F37 1 0.043 0.373 0.338 1.0
F F38 1 0.247 0.585 0.916 1.0
F F39 1 0.008 0.711 0.041 1.0
F F40 1 0.084 0.753 0.415 1.0
F F41 1 0.289 0.959 0.992 1.0
[/CIF]
. | [] | null |
|
The material structure described by IrMnGe crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded in a 11-coordinate geometry to six equivalent Ir(1) and five equivalent Ge(1) atoms. Ir(1) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Mn(1) and four equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.979
_cell_length_b 6.157
_cell_length_c 7.456
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 182.634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.750 0.969 0.314 1.0
Mn Mn1 1 0.250 0.031 0.686 1.0
Mn Mn2 1 0.250 0.531 0.814 1.0
Mn Mn3 1 0.750 0.469 0.186 1.0
Ge Ge4 1 0.750 0.738 0.622 1.0
Ge Ge5 1 0.250 0.262 0.378 1.0
Ge Ge6 1 0.250 0.762 0.122 1.0
Ge Ge7 1 0.750 0.238 0.878 1.0
Ir Ir8 1 0.750 0.836 0.938 1.0
Ir Ir9 1 0.250 0.164 0.062 1.0
Ir Ir10 1 0.250 0.664 0.438 1.0
Ir Ir11 1 0.750 0.336 0.562 1.0
[/CIF]
. | The material structure described by IrMnGe crystallizes in the orthorhombic Pnma space group. Mn(1) is bonded in a 11-coordinate geometry to six equivalent Ir(1) and five equivalent Ge(1) atoms. Ir(1) is bonded in a 10-coordinate geometry to six equivalent Mn(1) and four equivalent Ge(1) atoms. Ge(1) is bonded in a 9-coordinate geometry to five equivalent Mn(1) and four equivalent Ir(1) atoms. is represented by the CIF card [CIF]
data_MnGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.979
_cell_length_b 6.157
_cell_length_c 7.456
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 182.634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.750 0.969 0.314 1.0
Mn Mn1 1 0.250 0.031 0.686 1.0
Mn Mn2 1 0.250 0.531 0.814 1.0
Mn Mn3 1 0.750 0.469 0.186 1.0
Ge Ge4 1 0.750 0.738 0.622 1.0
Ge Ge5 1 0.250 0.262 0.378 1.0
Ge Ge6 1 0.250 0.762 0.122 1.0
Ge Ge7 1 0.750 0.238 0.878 1.0
Ir Ir8 1 0.750 0.836 0.938 1.0
Ir Ir9 1 0.250 0.164 0.062 1.0
Ir Ir10 1 0.250 0.664 0.438 1.0
Ir Ir11 1 0.750 0.336 0.562 1.0
[/CIF]
. | [] | null |
|
The material structure described by Y5Re2O12 crystallizes in the monoclinic C2/m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), two equivalent O(4), and four equivalent O(3) atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(3)O6 octahedra, an edgeedge with one Y(3)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the third Y site, Y(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Y(2)O7 pentagonal bipyramids, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with two equivalent Y(3)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Y(3) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded to one Y(1), one Y(2), and two equivalent Re(1) atoms to form distorted OY2Re2 tetrahedra that share corners with two equivalent O(4)Y3Re tetrahedra, corners with six equivalent O(3)Y4 tetrahedra, an edgeedge with one O(2)Y2Re2 tetrahedra, and edges with four equivalent O(4)Y3Re tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Y(3), and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with three equivalent O(2)Y2Re2 tetrahedra, corners with four equivalent O(3)Y4 tetrahedra, corners with six equivalent O(4)Y3Re tetrahedra, an edgeedge with one O(4)Y3Re tetrahedra, and edges with three equivalent O(3)Y4 tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Re(1) atom to form distorted OY3Re tetrahedra that share a cornercorner with one O(2)Y2Re2 tetrahedra, corners with four equivalent O(4)Y3Re tetrahedra, corners with six equivalent O(3)Y4 tetrahedra, an edgeedge with one O(3)Y4 tetrahedra, edges with two equivalent O(2)Y2Re2 tetrahedra, and edges with two equivalent O(4)Y3Re tetrahedra. is represented by the CIF file [CIF]
data_Y5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.813
_cell_length_b 6.813
_cell_length_c 7.507
_cell_angle_alpha 73.715
_cell_angle_beta 73.715
_cell_angle_gamma 48.841
_symmetry_Int_Tables_number 1
_cell_volume 249.575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.315 0.315 0.825 1.0
Y Y1 1 0.304 0.304 0.359 1.0
Y Y2 1 0.696 0.696 0.641 1.0
Y Y3 1 0.685 0.685 0.175 1.0
Y Y4 1 0.000 1.000 0.500 1.0
Re Re5 1 0.786 0.214 0.000 1.0
Re Re6 1 0.214 0.786 0.000 1.0
O O7 1 0.999 0.999 0.793 1.0
O O8 1 0.499 0.499 0.177 1.0
O O9 1 0.594 0.098 0.574 1.0
O O10 1 0.098 0.594 0.574 1.0
O O11 1 0.088 0.582 0.084 1.0
O O12 1 0.582 0.088 0.084 1.0
O O13 1 0.912 0.418 0.916 1.0
O O14 1 0.418 0.912 0.916 1.0
O O15 1 0.902 0.406 0.426 1.0
O O16 1 0.406 0.902 0.426 1.0
O O17 1 0.501 0.501 0.823 1.0
O O18 1 0.001 0.001 0.207 1.0
[/CIF]
. | The material structure described by Y5Re2O12 crystallizes in the monoclinic C2/m space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(3), and four equivalent O(4) atoms. In the second Y site, Y(2) is bonded to one O(2), two equivalent O(4), and four equivalent O(3) atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent Y(3)O6 octahedra, an edgeedge with one Y(3)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the third Y site, Y(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form YO6 octahedra that share corners with four equivalent Re(1)O6 octahedra, corners with four equivalent Y(2)O7 pentagonal bipyramids, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ReO6 octahedra that share corners with two equivalent Y(3)O6 octahedra, edges with two equivalent Re(1)O6 octahedra, and edges with two equivalent Y(2)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Y(3) and two equivalent Re(1) atoms. In the second O site, O(2) is bonded to one Y(1), one Y(2), and two equivalent Re(1) atoms to form distorted OY2Re2 tetrahedra that share corners with two equivalent O(4)Y3Re tetrahedra, corners with six equivalent O(3)Y4 tetrahedra, an edgeedge with one O(2)Y2Re2 tetrahedra, and edges with four equivalent O(4)Y3Re tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Y(3), and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with three equivalent O(2)Y2Re2 tetrahedra, corners with four equivalent O(3)Y4 tetrahedra, corners with six equivalent O(4)Y3Re tetrahedra, an edgeedge with one O(4)Y3Re tetrahedra, and edges with three equivalent O(3)Y4 tetrahedra. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one Re(1) atom to form distorted OY3Re tetrahedra that share a cornercorner with one O(2)Y2Re2 tetrahedra, corners with four equivalent O(4)Y3Re tetrahedra, corners with six equivalent O(3)Y4 tetrahedra, an edgeedge with one O(3)Y4 tetrahedra, edges with two equivalent O(2)Y2Re2 tetrahedra, and edges with two equivalent O(4)Y3Re tetrahedra. is represented by the CIF file [CIF]
data_Y5(ReO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.813
_cell_length_b 6.813
_cell_length_c 7.507
_cell_angle_alpha 73.715
_cell_angle_beta 73.715
_cell_angle_gamma 48.841
_symmetry_Int_Tables_number 1
_cell_volume 249.575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.315 0.315 0.825 1.0
Y Y1 1 0.304 0.304 0.359 1.0
Y Y2 1 0.696 0.696 0.641 1.0
Y Y3 1 0.685 0.685 0.175 1.0
Y Y4 1 0.000 1.000 0.500 1.0
Re Re5 1 0.786 0.214 0.000 1.0
Re Re6 1 0.214 0.786 0.000 1.0
O O7 1 0.999 0.999 0.793 1.0
O O8 1 0.499 0.499 0.177 1.0
O O9 1 0.594 0.098 0.574 1.0
O O10 1 0.098 0.594 0.574 1.0
O O11 1 0.088 0.582 0.084 1.0
O O12 1 0.582 0.088 0.084 1.0
O O13 1 0.912 0.418 0.916 1.0
O O14 1 0.418 0.912 0.916 1.0
O O15 1 0.902 0.406 0.426 1.0
O O16 1 0.406 0.902 0.426 1.0
O O17 1 0.501 0.501 0.823 1.0
O O18 1 0.001 0.001 0.207 1.0
[/CIF]
. | [] | null |
|
The material described by BPu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Pu(1) is bonded to six equivalent B(1) atoms to form a mixture of edge and corner-sharing PuB6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Pu(1) atoms to form a mixture of edge and corner-sharing BPu6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.649
_cell_length_b 3.649
_cell_length_c 3.649
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 34.369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.500 0.500 0.500 1.0
B B1 1 0.000 0.000 0.000 1.0
[/CIF]
. | The material described by BPu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. Pu(1) is bonded to six equivalent B(1) atoms to form a mixture of edge and corner-sharing PuB6 octahedra. The corner-sharing octahedra are not tilted. B(1) is bonded to six equivalent Pu(1) atoms to form a mixture of edge and corner-sharing BPu6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.649
_cell_length_b 3.649
_cell_length_c 3.649
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 34.369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.500 0.500 0.500 1.0
B B1 1 0.000 0.000 0.000 1.0
[/CIF]
. | [] | null |
|
The compound described by Ba5Si3 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Si(2) and three equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one Si(2) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a distorted q6 geometry to one Ba(2) and eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.543
_cell_length_b 8.543
_cell_length_c 16.641
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1214.435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.053 0.919 0.110 1.0
Ba Ba1 1 0.919 0.447 0.110 1.0
Ba Ba2 1 0.250 0.250 0.719 1.0
Ba Ba3 1 0.081 0.947 0.390 1.0
Ba Ba4 1 0.419 0.947 0.890 1.0
Ba Ba5 1 0.947 0.419 0.390 1.0
Ba Ba6 1 0.419 0.553 0.390 1.0
Ba Ba7 1 0.919 0.053 0.610 1.0
Ba Ba8 1 0.081 0.553 0.890 1.0
Ba Ba9 1 0.947 0.081 0.890 1.0
Ba Ba10 1 0.250 0.250 0.219 1.0
Ba Ba11 1 0.581 0.447 0.610 1.0
Ba Ba12 1 0.053 0.581 0.610 1.0
Ba Ba13 1 0.553 0.081 0.390 1.0
Ba Ba14 1 0.553 0.419 0.890 1.0
Ba Ba15 1 0.581 0.053 0.110 1.0
Ba Ba16 1 0.750 0.750 0.281 1.0
Ba Ba17 1 0.750 0.750 0.781 1.0
Ba Ba18 1 0.447 0.581 0.110 1.0
Ba Ba19 1 0.447 0.919 0.610 1.0
Si Si20 1 0.851 0.351 0.750 1.0
Si Si21 1 0.149 0.851 0.750 1.0
Si Si22 1 0.750 0.750 0.990 1.0
Si Si23 1 0.351 0.851 0.250 1.0
Si Si24 1 0.250 0.250 0.010 1.0
Si Si25 1 0.851 0.149 0.250 1.0
Si Si26 1 0.351 0.649 0.750 1.0
Si Si27 1 0.649 0.149 0.750 1.0
Si Si28 1 0.149 0.649 0.250 1.0
Si Si29 1 0.649 0.351 0.250 1.0
Si Si30 1 0.250 0.250 0.510 1.0
Si Si31 1 0.750 0.750 0.490 1.0
[/CIF]
. | The compound described by Ba5Si3 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Si(2) and three equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one Si(2) and four equivalent Si(1) atoms to form a mixture of distorted face, corner, and edge-sharing BaSi5 square pyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a distorted q6 geometry to one Ba(2) and eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.543
_cell_length_b 8.543
_cell_length_c 16.641
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 1214.435
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.053 0.919 0.110 1.0
Ba Ba1 1 0.919 0.447 0.110 1.0
Ba Ba2 1 0.250 0.250 0.719 1.0
Ba Ba3 1 0.081 0.947 0.390 1.0
Ba Ba4 1 0.419 0.947 0.890 1.0
Ba Ba5 1 0.947 0.419 0.390 1.0
Ba Ba6 1 0.419 0.553 0.390 1.0
Ba Ba7 1 0.919 0.053 0.610 1.0
Ba Ba8 1 0.081 0.553 0.890 1.0
Ba Ba9 1 0.947 0.081 0.890 1.0
Ba Ba10 1 0.250 0.250 0.219 1.0
Ba Ba11 1 0.581 0.447 0.610 1.0
Ba Ba12 1 0.053 0.581 0.610 1.0
Ba Ba13 1 0.553 0.081 0.390 1.0
Ba Ba14 1 0.553 0.419 0.890 1.0
Ba Ba15 1 0.581 0.053 0.110 1.0
Ba Ba16 1 0.750 0.750 0.281 1.0
Ba Ba17 1 0.750 0.750 0.781 1.0
Ba Ba18 1 0.447 0.581 0.110 1.0
Ba Ba19 1 0.447 0.919 0.610 1.0
Si Si20 1 0.851 0.351 0.750 1.0
Si Si21 1 0.149 0.851 0.750 1.0
Si Si22 1 0.750 0.750 0.990 1.0
Si Si23 1 0.351 0.851 0.250 1.0
Si Si24 1 0.250 0.250 0.010 1.0
Si Si25 1 0.851 0.149 0.250 1.0
Si Si26 1 0.351 0.649 0.750 1.0
Si Si27 1 0.649 0.149 0.750 1.0
Si Si28 1 0.149 0.649 0.250 1.0
Si Si29 1 0.649 0.351 0.250 1.0
Si Si30 1 0.250 0.250 0.510 1.0
Si Si31 1 0.750 0.750 0.490 1.0
[/CIF]
. | [] | null |
|
The structure described by La4(TmS2)11 crystallizes in the monoclinic C2/m space group. There are six inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(2), one S(9), two equivalent S(8), and three equivalent S(11) atoms to form distorted TmS7 pentagonal bipyramids that share a cornercorner with one Tm(4)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(4)S6 octahedra, and edges with four equivalent Tm(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-50°. In the second Tm site, Tm(2) is bonded to one S(4), one S(7), two equivalent S(1), and two equivalent S(10) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third Tm site, Tm(3) is bonded to one S(3), one S(6), two equivalent S(5), and two equivalent S(9) atoms to form TmS6 octahedra that share corners with three equivalent Tm(4)S6 octahedra, corners with two equivalent Tm(1)S7 pentagonal bipyramids, edges with two equivalent Tm(3)S6 octahedra, and edges with two equivalent Tm(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the fourth Tm site, Tm(4) is bonded to one S(11), two equivalent S(2), and three equivalent S(3) atoms to form TmS6 octahedra that share corners with three equivalent Tm(3)S6 octahedra, a cornercorner with one Tm(1)S7 pentagonal bipyramid, edges with four equivalent Tm(4)S6 octahedra, and edges with two equivalent Tm(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Tm site, Tm(5) is bonded to one S(10), one S(5), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the sixth Tm site, Tm(6) is bonded to two equivalent S(10) and four equivalent S(7) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(9), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), one S(8), two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tm(2), one La(1), and two equivalent La(2) atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(2)La2Tm3 trigonal bipyramids, a cornercorner with one S(9)LaTm3 trigonal pyramid, an edgeedge with one S(5)La2Tm3 square pyramid, edges with two equivalent S(7)La2Tm3 square pyramids, an edgeedge with one S(2)La2Tm3 trigonal bipyramid, edges with two equivalent S(1)La3Tm2 trigonal bipyramids, and edges with two equivalent S(8)La3Tm2 trigonal bipyramids. In the second S site, S(2) is bonded to one Tm(1), two equivalent Tm(4), and two equivalent La(2) atoms to form SLa2Tm3 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, a cornercorner with one S(9)LaTm3 trigonal pyramid, a cornercorner with one S(11)Tm4 trigonal pyramid, an edgeedge with one S(5)La2Tm3 square pyramid, an edgeedge with one S(1)La3Tm2 trigonal bipyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, edges with two equivalent S(8)La3Tm2 trigonal bipyramids, and edges with two equivalent S(11)Tm4 trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Tm(3) and three equivalent Tm(4) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Tm(2), two equivalent Tm(5), and one La(2) atom. In the fifth S site, S(5) is bonded to one Tm(5), two equivalent Tm(3), and two equivalent La(2) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(2)La2Tm3 trigonal bipyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(9)LaTm3 trigonal pyramids, edges with two equivalent S(5)La2Tm3 square pyramids, edges with two equivalent S(6)La2Tm3 square pyramids, an edgeedge with one S(2)La2Tm3 trigonal bipyramid, an edgeedge with one S(1)La3Tm2 trigonal bipyramid, and an edgeedge with one S(9)LaTm3 trigonal pyramid. In the sixth S site, S(6) is bonded to one Tm(3), two equivalent Tm(5), and two equivalent La(1) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(7)La2Tm3 square pyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, an edgeedge with one S(7)La2Tm3 square pyramid, edges with two equivalent S(5)La2Tm3 square pyramids, edges with two equivalent S(6)La2Tm3 square pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, and edges with two equivalent S(9)LaTm3 trigonal pyramids. In the seventh S site, S(7) is bonded to one Tm(2), two equivalent Tm(6), and two equivalent La(1) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(9)LaTm3 trigonal pyramids, an edgeedge with one S(6)La2Tm3 square pyramid, edges with three equivalent S(7)La2Tm3 square pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, and edges with two equivalent S(1)La3Tm2 trigonal bipyramids. In the eighth S site, S(8) is bonded to two equivalent Tm(1), one La(2), and two equivalent La(1) atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, corners with four equivalent S(11)Tm4 trigonal pyramids, an edgeedge with one S(6)La2Tm3 square pyramid, an edgeedge with one S(7)La2Tm3 square pyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, edges with two equivalent S(1)La3Tm2 trigonal bipyramids, edges with two equivalent S(8)La3Tm2 trigonal bipyramids, an edgeedge with one S(11)Tm4 trigonal pyramid, and edges with two equivalent S(9)LaTm3 trigonal pyramids. In the ninth S site, S(9) is bonded to one Tm(1), two equivalent Tm(3), and one La(1) atom to form SLaTm3 trigonal pyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, a cornercorner with one S(2)La2Tm3 trigonal bipyramid, a cornercorner with one S(1)La3Tm2 trigonal bipyramid, corners with two equivalent S(9)LaTm3 trigonal pyramids, corners with three equivalent S(11)Tm4 trigonal pyramids, an edgeedge with one S(5)La2Tm3 square pyramid, edges with two equivalent S(6)La2Tm3 square pyramids, and edges with two equivalent S(8)La3Tm2 trigonal bipyramids. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Tm(5), one Tm(6), and two equivalent Tm(2) atoms. In the eleventh S site, S(11) is bonded to one Tm(4) and three equivalent Tm(1) atoms to form distorted STm4 trigonal pyramids that share a cornercorner with one S(2)La2Tm3 trigonal bipyramid, corners with four equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(11)Tm4 trigonal pyramids, corners with three equivalent S(9)LaTm3 trigonal pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, and edges with two equivalent S(11)Tm4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4(TmS2)11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.684
_cell_length_b 19.684
_cell_length_c 11.334
_cell_angle_alpha 88.615
_cell_angle_beta 88.615
_cell_angle_gamma 11.532
_symmetry_Int_Tables_number 1
_cell_volume 877.662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.104 0.104 0.988 1.0
La La1 1 0.896 0.896 0.012 1.0
La La2 1 0.367 0.367 0.652 1.0
La La3 1 0.633 0.633 0.348 1.0
Tm Tm4 1 0.798 0.798 0.942 1.0
Tm Tm5 1 0.202 0.202 0.058 1.0
Tm Tm6 1 0.462 0.462 0.729 1.0
Tm Tm7 1 0.538 0.538 0.271 1.0
Tm Tm8 1 0.658 0.658 0.699 1.0
Tm Tm9 1 0.342 0.342 0.301 1.0
Tm Tm10 1 0.264 0.264 0.648 1.0
Tm Tm11 1 0.736 0.736 0.352 1.0
Tm Tm12 1 0.069 0.069 0.639 1.0
Tm Tm13 1 0.931 0.931 0.361 1.0
Tm Tm14 1 0.000 0.000 0.000 1.0
S S15 1 0.087 0.087 0.248 1.0
S S16 1 0.913 0.913 0.752 1.0
S S17 1 0.189 0.189 0.308 1.0
S S18 1 0.811 0.811 0.692 1.0
S S19 1 0.280 0.280 0.410 1.0
S S20 1 0.720 0.720 0.590 1.0
S S21 1 0.446 0.446 0.505 1.0
S S22 1 0.554 0.554 0.495 1.0
S S23 1 0.134 0.134 0.549 1.0
S S24 1 0.866 0.866 0.451 1.0
S S25 1 0.593 0.593 0.786 1.0
S S26 1 0.407 0.407 0.214 1.0
S S27 1 0.454 0.454 0.968 1.0
S S28 1 0.546 0.546 0.032 1.0
S S29 1 0.350 0.350 0.909 1.0
S S30 1 0.650 0.650 0.091 1.0
S S31 1 0.169 0.169 0.847 1.0
S S32 1 0.831 0.831 0.153 1.0
S S33 1 0.008 0.008 0.761 1.0
S S34 1 0.992 0.992 0.239 1.0
S S35 1 0.255 0.255 0.881 1.0
S S36 1 0.745 0.745 0.119 1.0
[/CIF]
. | The structure described by La4(TmS2)11 crystallizes in the monoclinic C2/m space group. There are six inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one S(2), one S(9), two equivalent S(8), and three equivalent S(11) atoms to form distorted TmS7 pentagonal bipyramids that share a cornercorner with one Tm(4)S6 octahedra, corners with two equivalent Tm(3)S6 octahedra, edges with two equivalent Tm(4)S6 octahedra, and edges with four equivalent Tm(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 40-50°. In the second Tm site, Tm(2) is bonded to one S(4), one S(7), two equivalent S(1), and two equivalent S(10) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third Tm site, Tm(3) is bonded to one S(3), one S(6), two equivalent S(5), and two equivalent S(9) atoms to form TmS6 octahedra that share corners with three equivalent Tm(4)S6 octahedra, corners with two equivalent Tm(1)S7 pentagonal bipyramids, edges with two equivalent Tm(3)S6 octahedra, and edges with two equivalent Tm(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the fourth Tm site, Tm(4) is bonded to one S(11), two equivalent S(2), and three equivalent S(3) atoms to form TmS6 octahedra that share corners with three equivalent Tm(3)S6 octahedra, a cornercorner with one Tm(1)S7 pentagonal bipyramid, edges with four equivalent Tm(4)S6 octahedra, and edges with two equivalent Tm(1)S7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 51-63°. In the fifth Tm site, Tm(5) is bonded to one S(10), one S(5), two equivalent S(4), and two equivalent S(6) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the sixth Tm site, Tm(6) is bonded to two equivalent S(10) and four equivalent S(7) atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(9), two equivalent S(6), two equivalent S(7), and two equivalent S(8) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(4), one S(8), two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms. There are eleven inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tm(2), one La(1), and two equivalent La(2) atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(2)La2Tm3 trigonal bipyramids, a cornercorner with one S(9)LaTm3 trigonal pyramid, an edgeedge with one S(5)La2Tm3 square pyramid, edges with two equivalent S(7)La2Tm3 square pyramids, an edgeedge with one S(2)La2Tm3 trigonal bipyramid, edges with two equivalent S(1)La3Tm2 trigonal bipyramids, and edges with two equivalent S(8)La3Tm2 trigonal bipyramids. In the second S site, S(2) is bonded to one Tm(1), two equivalent Tm(4), and two equivalent La(2) atoms to form SLa2Tm3 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, a cornercorner with one S(9)LaTm3 trigonal pyramid, a cornercorner with one S(11)Tm4 trigonal pyramid, an edgeedge with one S(5)La2Tm3 square pyramid, an edgeedge with one S(1)La3Tm2 trigonal bipyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, edges with two equivalent S(8)La3Tm2 trigonal bipyramids, and edges with two equivalent S(11)Tm4 trigonal pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Tm(3) and three equivalent Tm(4) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Tm(2), two equivalent Tm(5), and one La(2) atom. In the fifth S site, S(5) is bonded to one Tm(5), two equivalent Tm(3), and two equivalent La(2) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(2)La2Tm3 trigonal bipyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(9)LaTm3 trigonal pyramids, edges with two equivalent S(5)La2Tm3 square pyramids, edges with two equivalent S(6)La2Tm3 square pyramids, an edgeedge with one S(2)La2Tm3 trigonal bipyramid, an edgeedge with one S(1)La3Tm2 trigonal bipyramid, and an edgeedge with one S(9)LaTm3 trigonal pyramid. In the sixth S site, S(6) is bonded to one Tm(3), two equivalent Tm(5), and two equivalent La(1) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(7)La2Tm3 square pyramids, corners with two equivalent S(1)La3Tm2 trigonal bipyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, an edgeedge with one S(7)La2Tm3 square pyramid, edges with two equivalent S(5)La2Tm3 square pyramids, edges with two equivalent S(6)La2Tm3 square pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, and edges with two equivalent S(9)LaTm3 trigonal pyramids. In the seventh S site, S(7) is bonded to one Tm(2), two equivalent Tm(6), and two equivalent La(1) atoms to form SLa2Tm3 square pyramids that share corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, corners with two equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(9)LaTm3 trigonal pyramids, an edgeedge with one S(6)La2Tm3 square pyramid, edges with three equivalent S(7)La2Tm3 square pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, and edges with two equivalent S(1)La3Tm2 trigonal bipyramids. In the eighth S site, S(8) is bonded to two equivalent Tm(1), one La(2), and two equivalent La(1) atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(6)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, corners with four equivalent S(11)Tm4 trigonal pyramids, an edgeedge with one S(6)La2Tm3 square pyramid, an edgeedge with one S(7)La2Tm3 square pyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, edges with two equivalent S(1)La3Tm2 trigonal bipyramids, edges with two equivalent S(8)La3Tm2 trigonal bipyramids, an edgeedge with one S(11)Tm4 trigonal pyramid, and edges with two equivalent S(9)LaTm3 trigonal pyramids. In the ninth S site, S(9) is bonded to one Tm(1), two equivalent Tm(3), and one La(1) atom to form SLaTm3 trigonal pyramids that share corners with two equivalent S(5)La2Tm3 square pyramids, corners with two equivalent S(7)La2Tm3 square pyramids, a cornercorner with one S(2)La2Tm3 trigonal bipyramid, a cornercorner with one S(1)La3Tm2 trigonal bipyramid, corners with two equivalent S(9)LaTm3 trigonal pyramids, corners with three equivalent S(11)Tm4 trigonal pyramids, an edgeedge with one S(5)La2Tm3 square pyramid, edges with two equivalent S(6)La2Tm3 square pyramids, and edges with two equivalent S(8)La3Tm2 trigonal bipyramids. In the tenth S site, S(10) is bonded in a rectangular see-saw-like geometry to one Tm(5), one Tm(6), and two equivalent Tm(2) atoms. In the eleventh S site, S(11) is bonded to one Tm(4) and three equivalent Tm(1) atoms to form distorted STm4 trigonal pyramids that share a cornercorner with one S(2)La2Tm3 trigonal bipyramid, corners with four equivalent S(8)La3Tm2 trigonal bipyramids, corners with two equivalent S(11)Tm4 trigonal pyramids, corners with three equivalent S(9)LaTm3 trigonal pyramids, an edgeedge with one S(8)La3Tm2 trigonal bipyramid, edges with two equivalent S(2)La2Tm3 trigonal bipyramids, and edges with two equivalent S(11)Tm4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4(TmS2)11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.684
_cell_length_b 19.684
_cell_length_c 11.334
_cell_angle_alpha 88.615
_cell_angle_beta 88.615
_cell_angle_gamma 11.532
_symmetry_Int_Tables_number 1
_cell_volume 877.662
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.104 0.104 0.988 1.0
La La1 1 0.896 0.896 0.012 1.0
La La2 1 0.367 0.367 0.652 1.0
La La3 1 0.633 0.633 0.348 1.0
Tm Tm4 1 0.798 0.798 0.942 1.0
Tm Tm5 1 0.202 0.202 0.058 1.0
Tm Tm6 1 0.462 0.462 0.729 1.0
Tm Tm7 1 0.538 0.538 0.271 1.0
Tm Tm8 1 0.658 0.658 0.699 1.0
Tm Tm9 1 0.342 0.342 0.301 1.0
Tm Tm10 1 0.264 0.264 0.648 1.0
Tm Tm11 1 0.736 0.736 0.352 1.0
Tm Tm12 1 0.069 0.069 0.639 1.0
Tm Tm13 1 0.931 0.931 0.361 1.0
Tm Tm14 1 0.000 0.000 0.000 1.0
S S15 1 0.087 0.087 0.248 1.0
S S16 1 0.913 0.913 0.752 1.0
S S17 1 0.189 0.189 0.308 1.0
S S18 1 0.811 0.811 0.692 1.0
S S19 1 0.280 0.280 0.410 1.0
S S20 1 0.720 0.720 0.590 1.0
S S21 1 0.446 0.446 0.505 1.0
S S22 1 0.554 0.554 0.495 1.0
S S23 1 0.134 0.134 0.549 1.0
S S24 1 0.866 0.866 0.451 1.0
S S25 1 0.593 0.593 0.786 1.0
S S26 1 0.407 0.407 0.214 1.0
S S27 1 0.454 0.454 0.968 1.0
S S28 1 0.546 0.546 0.032 1.0
S S29 1 0.350 0.350 0.909 1.0
S S30 1 0.650 0.650 0.091 1.0
S S31 1 0.169 0.169 0.847 1.0
S S32 1 0.831 0.831 0.153 1.0
S S33 1 0.008 0.008 0.761 1.0
S S34 1 0.992 0.992 0.239 1.0
S S35 1 0.255 0.255 0.881 1.0
S S36 1 0.745 0.745 0.119 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Os2Ge3 crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Os sites. In the first Os site, Os(3) is bonded in a 7-coordinate geometry to two equivalent Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. In the second Os site, Os(1) is bonded to two equivalent Ge(3) and four equivalent Ge(1) atoms to form distorted edge-sharing OsGe6 octahedra. In the third Os site, Os(2) is bonded in a 8-coordinate geometry to four equivalent Ge(2) and four equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to two equivalent Os(1) and two equivalent Os(3) atoms. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to two equivalent Os(2) and three equivalent Os(3) atoms. In the third Ge site, Ge(3) is bonded in a 5-coordinate geometry to one Os(1), two equivalent Os(2), and two equivalent Os(3) atoms. is represented by the CIF file [CIF]
data_Ge3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.777
_cell_length_b 9.261
_cell_length_c 11.545
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 617.622
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.599 0.104 0.632 1.0
Ge Ge1 1 0.099 0.396 0.868 1.0
Ge Ge2 1 0.901 0.104 0.368 1.0
Ge Ge3 1 0.401 0.396 0.132 1.0
Ge Ge4 1 0.401 0.896 0.368 1.0
Ge Ge5 1 0.901 0.604 0.132 1.0
Ge Ge6 1 0.099 0.896 0.632 1.0
Ge Ge7 1 0.599 0.604 0.868 1.0
Ge Ge8 1 0.909 0.066 0.822 1.0
Ge Ge9 1 0.409 0.434 0.678 1.0
Ge Ge10 1 0.591 0.066 0.178 1.0
Ge Ge11 1 0.091 0.434 0.322 1.0
Ge Ge12 1 0.091 0.934 0.178 1.0
Ge Ge13 1 0.591 0.566 0.322 1.0
Ge Ge14 1 0.409 0.934 0.822 1.0
Ge Ge15 1 0.909 0.566 0.678 1.0
Ge Ge16 1 0.543 0.712 0.574 1.0
Ge Ge17 1 0.043 0.788 0.926 1.0
Ge Ge18 1 0.957 0.712 0.426 1.0
Ge Ge19 1 0.457 0.788 0.074 1.0
Ge Ge20 1 0.457 0.288 0.426 1.0
Ge Ge21 1 0.957 0.212 0.074 1.0
Ge Ge22 1 0.043 0.288 0.574 1.0
Ge Ge23 1 0.543 0.212 0.926 1.0
Os Os24 1 0.750 0.924 0.500 1.0
Os Os25 1 0.250 0.576 0.000 1.0
Os Os26 1 0.250 0.076 0.500 1.0
Os Os27 1 0.750 0.424 0.000 1.0
Os Os28 1 0.750 0.461 0.500 1.0
Os Os29 1 0.250 0.039 0.000 1.0
Os Os30 1 0.250 0.539 0.500 1.0
Os Os31 1 0.750 0.961 0.000 1.0
Os Os32 1 0.759 0.313 0.745 1.0
Os Os33 1 0.259 0.187 0.755 1.0
Os Os34 1 0.741 0.313 0.255 1.0
Os Os35 1 0.241 0.187 0.245 1.0
Os Os36 1 0.241 0.687 0.255 1.0
Os Os37 1 0.741 0.813 0.245 1.0
Os Os38 1 0.259 0.687 0.745 1.0
Os Os39 1 0.759 0.813 0.755 1.0
[/CIF]
. | The crystal structure described by Os2Ge3 crystallizes in the orthorhombic Pbcn space group. There are three inequivalent Os sites. In the first Os site, Os(3) is bonded in a 7-coordinate geometry to two equivalent Ge(1), two equivalent Ge(3), and three equivalent Ge(2) atoms. In the second Os site, Os(1) is bonded to two equivalent Ge(3) and four equivalent Ge(1) atoms to form distorted edge-sharing OsGe6 octahedra. In the third Os site, Os(2) is bonded in a 8-coordinate geometry to four equivalent Ge(2) and four equivalent Ge(3) atoms. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to two equivalent Os(1) and two equivalent Os(3) atoms. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to two equivalent Os(2) and three equivalent Os(3) atoms. In the third Ge site, Ge(3) is bonded in a 5-coordinate geometry to one Os(1), two equivalent Os(2), and two equivalent Os(3) atoms. is represented by the CIF file [CIF]
data_Ge3Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.777
_cell_length_b 9.261
_cell_length_c 11.545
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 617.622
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.599 0.104 0.632 1.0
Ge Ge1 1 0.099 0.396 0.868 1.0
Ge Ge2 1 0.901 0.104 0.368 1.0
Ge Ge3 1 0.401 0.396 0.132 1.0
Ge Ge4 1 0.401 0.896 0.368 1.0
Ge Ge5 1 0.901 0.604 0.132 1.0
Ge Ge6 1 0.099 0.896 0.632 1.0
Ge Ge7 1 0.599 0.604 0.868 1.0
Ge Ge8 1 0.909 0.066 0.822 1.0
Ge Ge9 1 0.409 0.434 0.678 1.0
Ge Ge10 1 0.591 0.066 0.178 1.0
Ge Ge11 1 0.091 0.434 0.322 1.0
Ge Ge12 1 0.091 0.934 0.178 1.0
Ge Ge13 1 0.591 0.566 0.322 1.0
Ge Ge14 1 0.409 0.934 0.822 1.0
Ge Ge15 1 0.909 0.566 0.678 1.0
Ge Ge16 1 0.543 0.712 0.574 1.0
Ge Ge17 1 0.043 0.788 0.926 1.0
Ge Ge18 1 0.957 0.712 0.426 1.0
Ge Ge19 1 0.457 0.788 0.074 1.0
Ge Ge20 1 0.457 0.288 0.426 1.0
Ge Ge21 1 0.957 0.212 0.074 1.0
Ge Ge22 1 0.043 0.288 0.574 1.0
Ge Ge23 1 0.543 0.212 0.926 1.0
Os Os24 1 0.750 0.924 0.500 1.0
Os Os25 1 0.250 0.576 0.000 1.0
Os Os26 1 0.250 0.076 0.500 1.0
Os Os27 1 0.750 0.424 0.000 1.0
Os Os28 1 0.750 0.461 0.500 1.0
Os Os29 1 0.250 0.039 0.000 1.0
Os Os30 1 0.250 0.539 0.500 1.0
Os Os31 1 0.750 0.961 0.000 1.0
Os Os32 1 0.759 0.313 0.745 1.0
Os Os33 1 0.259 0.187 0.755 1.0
Os Os34 1 0.741 0.313 0.255 1.0
Os Os35 1 0.241 0.187 0.245 1.0
Os Os36 1 0.241 0.687 0.255 1.0
Os Os37 1 0.741 0.813 0.245 1.0
Os Os38 1 0.259 0.687 0.745 1.0
Os Os39 1 0.759 0.813 0.755 1.0
[/CIF]
. | [] | null |
|
The material structure described by Cr3NiSb4 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Sb(2) atoms to form distorted edge-sharing CrSb6 octahedra. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to two equivalent Cr(2) and six equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent Cr(2) and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.038
_cell_length_b 4.038
_cell_length_c 11.343
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 160.147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.000 0.000 0.500 1.0
Cr Cr1 1 0.000 0.000 0.244 1.0
Cr Cr2 1 0.000 0.000 0.756 1.0
Ni Ni3 1 0.000 0.000 0.000 1.0
Sb Sb4 1 0.333 0.667 0.888 1.0
Sb Sb5 1 0.333 0.667 0.373 1.0
Sb Sb6 1 0.667 0.333 0.112 1.0
Sb Sb7 1 0.667 0.333 0.627 1.0
[/CIF]
. | The material structure described by Cr3NiSb4 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Sb(2) atoms to form distorted edge-sharing CrSb6 octahedra. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to two equivalent Cr(2) and six equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent Cr(2) and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.038
_cell_length_b 4.038
_cell_length_c 11.343
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 160.147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.000 0.000 0.500 1.0
Cr Cr1 1 0.000 0.000 0.244 1.0
Cr Cr2 1 0.000 0.000 0.756 1.0
Ni Ni3 1 0.000 0.000 0.000 1.0
Sb Sb4 1 0.333 0.667 0.888 1.0
Sb Sb5 1 0.333 0.667 0.373 1.0
Sb Sb6 1 0.667 0.333 0.112 1.0
Sb Sb7 1 0.667 0.333 0.627 1.0
[/CIF]
. | [] | null |
|
The compound described by TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent As(1) atoms to form a mixture of face, corner, and edge-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. As(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. is represented by the CIF file [CIF]
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.680
_cell_length_b 3.680
_cell_length_c 6.024
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 70.653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.000 0.000 0.500 1.0
Ti Ti1 1 0.000 0.000 0.000 1.0
As As2 1 0.667 0.333 0.750 1.0
As As3 1 0.333 0.667 0.250 1.0
[/CIF]
. | The compound described by TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to six equivalent As(1) atoms to form a mixture of face, corner, and edge-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. As(1) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. is represented by the CIF file [CIF]
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.680
_cell_length_b 3.680
_cell_length_c 6.024
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 70.653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.000 0.000 0.500 1.0
Ti Ti1 1 0.000 0.000 0.000 1.0
As As2 1 0.667 0.333 0.750 1.0
As As3 1 0.333 0.667 0.250 1.0
[/CIF]
. | [] | null |
|
The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra, an edgeedge with one Fe(2)O4F2 octahedra, and an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.636
_cell_length_b 4.636
_cell_length_c 9.035
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 92.607
_symmetry_Int_Tables_number 1
_cell_volume 194.017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.989 0.011 0.660 1.0
Fe Fe1 1 0.989 0.011 0.340 1.0
Fe Fe2 1 0.986 0.014 0.000 1.0
Fe Fe3 1 0.496 0.504 0.500 1.0
Fe Fe4 1 0.518 0.482 0.833 1.0
Fe Fe5 1 0.518 0.482 0.167 1.0
O O6 1 0.795 0.205 0.500 1.0
O O7 1 0.816 0.184 0.172 1.0
O O8 1 0.816 0.184 0.828 1.0
O O9 1 0.304 0.310 0.670 1.0
O O10 1 0.304 0.310 0.330 1.0
O O11 1 0.312 0.302 0.000 1.0
O O12 1 0.690 0.696 0.670 1.0
O O13 1 0.690 0.696 0.330 1.0
O O14 1 0.698 0.688 0.000 1.0
O O15 1 0.182 0.818 0.500 1.0
F F16 1 0.198 0.802 0.835 1.0
F F17 1 0.198 0.802 0.165 1.0
[/CIF]
. | The crystal structure described by Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), two equivalent O(3), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(4)O5F octahedra, corners with four equivalent Fe(3)O6 octahedra, an edgeedge with one Fe(2)O4F2 octahedra, and an edgeedge with one Fe(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the fourth Fe site, Fe(4) is bonded to one O(2), two equivalent O(3), two equivalent O(4), and one F(1) atom to form FeO5F octahedra that share corners with four equivalent Fe(2)O4F2 octahedra, corners with four equivalent Fe(1)O5F octahedra, an edgeedge with one Fe(4)O5F octahedra, and an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(4) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. F(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(4) atom. is represented by the CIF file [CIF]
data_Fe3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.636
_cell_length_b 4.636
_cell_length_c 9.035
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 92.607
_symmetry_Int_Tables_number 1
_cell_volume 194.017
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.989 0.011 0.660 1.0
Fe Fe1 1 0.989 0.011 0.340 1.0
Fe Fe2 1 0.986 0.014 0.000 1.0
Fe Fe3 1 0.496 0.504 0.500 1.0
Fe Fe4 1 0.518 0.482 0.833 1.0
Fe Fe5 1 0.518 0.482 0.167 1.0
O O6 1 0.795 0.205 0.500 1.0
O O7 1 0.816 0.184 0.172 1.0
O O8 1 0.816 0.184 0.828 1.0
O O9 1 0.304 0.310 0.670 1.0
O O10 1 0.304 0.310 0.330 1.0
O O11 1 0.312 0.302 0.000 1.0
O O12 1 0.690 0.696 0.670 1.0
O O13 1 0.690 0.696 0.330 1.0
O O14 1 0.698 0.688 0.000 1.0
O O15 1 0.182 0.818 0.500 1.0
F F16 1 0.198 0.802 0.835 1.0
F F17 1 0.198 0.802 0.165 1.0
[/CIF]
. | [] | null |
|
The structure described by Tb3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded to eight equivalent Tb(1) and four equivalent Sm(1) atoms to form TbTb8Sm4 cuboctahedra that share corners with four equivalent Sm(1)Tb12 cuboctahedra, corners with fourteen equivalent Tb(1)Tb8Sm4 cuboctahedra, edges with six equivalent Sm(1)Tb12 cuboctahedra, edges with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra, faces with four equivalent Sm(1)Tb12 cuboctahedra, and faces with sixteen equivalent Tb(1)Tb8Sm4 cuboctahedra. Sm(1) is bonded to twelve equivalent Tb(1) atoms to form SmTb12 cuboctahedra that share corners with six equivalent Sm(1)Tb12 cuboctahedra, corners with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra, edges with eighteen equivalent Tb(1)Tb8Sm4 cuboctahedra, faces with eight equivalent Sm(1)Tb12 cuboctahedra, and faces with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra. is represented by the CIF file [CIF]
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.294
_cell_length_b 7.294
_cell_length_c 5.837
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 268.894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.166 0.331 0.250 1.0
Tb Tb1 1 0.669 0.834 0.250 1.0
Tb Tb2 1 0.166 0.834 0.250 1.0
Tb Tb3 1 0.834 0.669 0.750 1.0
Tb Tb4 1 0.331 0.166 0.750 1.0
Tb Tb5 1 0.834 0.166 0.750 1.0
Sm Sm6 1 0.333 0.667 0.750 1.0
Sm Sm7 1 0.667 0.333 0.250 1.0
[/CIF]
. | The structure described by Tb3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded to eight equivalent Tb(1) and four equivalent Sm(1) atoms to form TbTb8Sm4 cuboctahedra that share corners with four equivalent Sm(1)Tb12 cuboctahedra, corners with fourteen equivalent Tb(1)Tb8Sm4 cuboctahedra, edges with six equivalent Sm(1)Tb12 cuboctahedra, edges with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra, faces with four equivalent Sm(1)Tb12 cuboctahedra, and faces with sixteen equivalent Tb(1)Tb8Sm4 cuboctahedra. Sm(1) is bonded to twelve equivalent Tb(1) atoms to form SmTb12 cuboctahedra that share corners with six equivalent Sm(1)Tb12 cuboctahedra, corners with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra, edges with eighteen equivalent Tb(1)Tb8Sm4 cuboctahedra, faces with eight equivalent Sm(1)Tb12 cuboctahedra, and faces with twelve equivalent Tb(1)Tb8Sm4 cuboctahedra. is represented by the CIF file [CIF]
data_Tb3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.294
_cell_length_b 7.294
_cell_length_c 5.837
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 268.894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.166 0.331 0.250 1.0
Tb Tb1 1 0.669 0.834 0.250 1.0
Tb Tb2 1 0.166 0.834 0.250 1.0
Tb Tb3 1 0.834 0.669 0.750 1.0
Tb Tb4 1 0.331 0.166 0.750 1.0
Tb Tb5 1 0.834 0.166 0.750 1.0
Sm Sm6 1 0.333 0.667 0.750 1.0
Sm Sm7 1 0.667 0.333 0.250 1.0
[/CIF]
. | [] | null |
|
The compound described by Ho2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. Ho(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. S(1) is bonded to four equivalent Ho(1) atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.841
_cell_length_b 6.841
_cell_length_c 7.293
_cell_angle_alpha 117.969
_cell_angle_beta 62.031
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 248.451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.650 0.350 0.051 1.0
Ho Ho1 1 0.850 0.150 0.449 1.0
Ho Ho2 1 0.150 0.850 0.551 1.0
Ho Ho3 1 0.350 0.650 0.949 1.0
S S4 1 0.552 0.750 0.250 1.0
S S5 1 0.948 0.448 0.250 1.0
S S6 1 0.250 0.052 0.250 1.0
S S7 1 0.750 0.948 0.750 1.0
S S8 1 0.052 0.552 0.750 1.0
S S9 1 0.448 0.250 0.750 1.0
[/CIF]
. | The compound described by Ho2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. Ho(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. S(1) is bonded to four equivalent Ho(1) atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.841
_cell_length_b 6.841
_cell_length_c 7.293
_cell_angle_alpha 117.969
_cell_angle_beta 62.031
_cell_angle_gamma 120.000
_symmetry_Int_Tables_number 1
_cell_volume 248.451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.650 0.350 0.051 1.0
Ho Ho1 1 0.850 0.150 0.449 1.0
Ho Ho2 1 0.150 0.850 0.551 1.0
Ho Ho3 1 0.350 0.650 0.949 1.0
S S4 1 0.552 0.750 0.250 1.0
S S5 1 0.948 0.448 0.250 1.0
S S6 1 0.250 0.052 0.250 1.0
S S7 1 0.750 0.948 0.750 1.0
S S8 1 0.052 0.552 0.750 1.0
S S9 1 0.448 0.250 0.750 1.0
[/CIF]
. | [] | null |
|
The compound described by NbBe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to six equivalent Be(1) and six equivalent Nb(1) atoms to form a mixture of corner, edge, and face-sharing BeBe6Nb6 cuboctahedra. Nb(1) is bonded in a 16-coordinate geometry to twelve equivalent Be(1) and four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.631
_cell_length_b 4.631
_cell_length_c 4.631
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 70.215
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.500 0.500 0.500 1.0
Be Be1 1 0.500 0.500 0.000 1.0
Be Be2 1 0.000 0.500 0.500 1.0
Be Be3 1 0.500 0.000 0.500 1.0
Nb Nb4 1 0.875 0.875 0.875 1.0
Nb Nb5 1 0.125 0.125 0.125 1.0
[/CIF]
. | The compound described by NbBe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. Be(1) is bonded to six equivalent Be(1) and six equivalent Nb(1) atoms to form a mixture of corner, edge, and face-sharing BeBe6Nb6 cuboctahedra. Nb(1) is bonded in a 16-coordinate geometry to twelve equivalent Be(1) and four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be2Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.631
_cell_length_b 4.631
_cell_length_c 4.631
_cell_angle_alpha 60.000
_cell_angle_beta 60.000
_cell_angle_gamma 60.000
_symmetry_Int_Tables_number 1
_cell_volume 70.215
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.500 0.500 0.500 1.0
Be Be1 1 0.500 0.500 0.000 1.0
Be Be2 1 0.000 0.500 0.500 1.0
Be Be3 1 0.500 0.000 0.500 1.0
Nb Nb4 1 0.875 0.875 0.875 1.0
Nb Nb5 1 0.125 0.125 0.125 1.0
[/CIF]
. | [] | null |
|
The material described by LuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OLu2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.135
_cell_length_b 5.485
_cell_length_c 7.457
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 210.023
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.022 0.926 0.750 1.0
Lu Lu1 1 0.478 0.426 0.750 1.0
Lu Lu2 1 0.522 0.574 0.250 1.0
Lu Lu3 1 0.978 0.074 0.250 1.0
Cr Cr4 1 0.000 0.500 0.000 1.0
Cr Cr5 1 0.000 0.500 0.500 1.0
Cr Cr6 1 0.500 0.000 0.000 1.0
Cr Cr7 1 0.500 0.000 0.500 1.0
O O8 1 0.123 0.453 0.250 1.0
O O9 1 0.187 0.193 0.562 1.0
O O10 1 0.187 0.193 0.938 1.0
O O11 1 0.313 0.693 0.562 1.0
O O12 1 0.313 0.693 0.938 1.0
O O13 1 0.377 0.953 0.250 1.0
O O14 1 0.623 0.047 0.750 1.0
O O15 1 0.687 0.307 0.062 1.0
O O16 1 0.687 0.307 0.438 1.0
O O17 1 0.813 0.807 0.062 1.0
O O18 1 0.813 0.807 0.438 1.0
O O19 1 0.877 0.547 0.750 1.0
[/CIF]
. | The material described by LuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Lu(1) and two equivalent Cr(1) atoms to form distorted corner-sharing OLu2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Lu(1) and two equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.135
_cell_length_b 5.485
_cell_length_c 7.457
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 210.023
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.022 0.926 0.750 1.0
Lu Lu1 1 0.478 0.426 0.750 1.0
Lu Lu2 1 0.522 0.574 0.250 1.0
Lu Lu3 1 0.978 0.074 0.250 1.0
Cr Cr4 1 0.000 0.500 0.000 1.0
Cr Cr5 1 0.000 0.500 0.500 1.0
Cr Cr6 1 0.500 0.000 0.000 1.0
Cr Cr7 1 0.500 0.000 0.500 1.0
O O8 1 0.123 0.453 0.250 1.0
O O9 1 0.187 0.193 0.562 1.0
O O10 1 0.187 0.193 0.938 1.0
O O11 1 0.313 0.693 0.562 1.0
O O12 1 0.313 0.693 0.938 1.0
O O13 1 0.377 0.953 0.250 1.0
O O14 1 0.623 0.047 0.750 1.0
O O15 1 0.687 0.307 0.062 1.0
O O16 1 0.687 0.307 0.438 1.0
O O17 1 0.813 0.807 0.062 1.0
O O18 1 0.813 0.807 0.438 1.0
O O19 1 0.877 0.547 0.750 1.0
[/CIF]
. | [] | null |
|
The compound described by Sr2ErTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Er(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ErO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Er(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Er(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Er(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Er(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.820
_cell_length_b 5.919
_cell_length_c 8.280
_cell_angle_alpha 90.000
_cell_angle_beta 90.133
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 285.269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.009 0.463 0.251 1.0
Sr Sr1 1 0.991 0.537 0.749 1.0
Sr Sr2 1 0.491 0.963 0.249 1.0
Sr Sr3 1 0.509 0.037 0.751 1.0
Er Er4 1 0.000 0.000 0.500 1.0
Er Er5 1 0.500 0.500 0.000 1.0
Ta Ta6 1 0.000 0.000 0.000 1.0
Ta Ta7 1 0.500 0.500 0.500 1.0
O O8 1 0.922 0.023 0.236 1.0
O O9 1 0.078 0.977 0.764 1.0
O O10 1 0.578 0.523 0.264 1.0
O O11 1 0.422 0.477 0.736 1.0
O O12 1 0.198 0.727 0.044 1.0
O O13 1 0.802 0.273 0.956 1.0
O O14 1 0.302 0.227 0.456 1.0
O O15 1 0.698 0.773 0.544 1.0
O O16 1 0.274 0.199 0.039 1.0
O O17 1 0.726 0.801 0.961 1.0
O O18 1 0.226 0.699 0.461 1.0
O O19 1 0.774 0.301 0.539 1.0
[/CIF]
. | The compound described by Sr2ErTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Er(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ErO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent Er(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Er(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Er(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Er(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Sr2ErTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.820
_cell_length_b 5.919
_cell_length_c 8.280
_cell_angle_alpha 90.000
_cell_angle_beta 90.133
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 285.269
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.009 0.463 0.251 1.0
Sr Sr1 1 0.991 0.537 0.749 1.0
Sr Sr2 1 0.491 0.963 0.249 1.0
Sr Sr3 1 0.509 0.037 0.751 1.0
Er Er4 1 0.000 0.000 0.500 1.0
Er Er5 1 0.500 0.500 0.000 1.0
Ta Ta6 1 0.000 0.000 0.000 1.0
Ta Ta7 1 0.500 0.500 0.500 1.0
O O8 1 0.922 0.023 0.236 1.0
O O9 1 0.078 0.977 0.764 1.0
O O10 1 0.578 0.523 0.264 1.0
O O11 1 0.422 0.477 0.736 1.0
O O12 1 0.198 0.727 0.044 1.0
O O13 1 0.802 0.273 0.956 1.0
O O14 1 0.302 0.227 0.456 1.0
O O15 1 0.698 0.773 0.544 1.0
O O16 1 0.274 0.199 0.039 1.0
O O17 1 0.726 0.801 0.961 1.0
O O18 1 0.226 0.699 0.461 1.0
O O19 1 0.774 0.301 0.539 1.0
[/CIF]
. | [] | null |
|
The compound described by U(N2O7)2N2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia atoms and two U(N2O7)2 clusters. In each U(N2O7)2 cluster, U(1) is bonded in a distorted linear geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one N(3) atom. In the second O site, O(7) is bonded in a single-bond geometry to one N(3) atom. In the third O site, O(1) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one N(3) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one N(2) atom. In the sixth O site, O(4) is bonded in a distorted water-like geometry to one U(1) and one N(2) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one N(2) atom. is represented by the CIF file [CIF]
data_U(N3O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.668
_cell_length_b 8.149
_cell_length_c 13.295
_cell_angle_alpha 90.000
_cell_angle_beta 104.601
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 699.044
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.500 0.500 0.500 1.0
U U1 1 0.000 0.000 0.000 1.0
N N2 1 0.343 1.000 0.657 1.0
N N3 1 0.157 0.500 0.843 1.0
N N4 1 0.657 0.000 0.343 1.0
N N5 1 0.843 0.500 0.157 1.0
N N6 1 0.199 0.737 0.373 1.0
N N7 1 0.301 0.237 0.127 1.0
N N8 1 0.801 0.263 0.627 1.0
N N9 1 0.699 0.763 0.873 1.0
N N10 1 0.882 0.776 0.610 1.0
N N11 1 0.618 0.276 0.890 1.0
N N12 1 0.118 0.224 0.390 1.0
N N13 1 0.382 0.724 0.110 1.0
O O14 1 0.334 0.494 0.587 1.0
O O15 1 0.166 0.994 0.913 1.0
O O16 1 0.666 0.506 0.413 1.0
O O17 1 0.834 0.006 0.087 1.0
O O18 1 0.695 0.729 0.603 1.0
O O19 1 0.805 0.229 0.897 1.0
O O20 1 0.305 0.271 0.397 1.0
O O21 1 0.195 0.771 0.103 1.0
O O22 1 0.180 0.580 0.359 1.0
O O23 1 0.320 0.080 0.141 1.0
O O24 1 0.820 0.420 0.641 1.0
O O25 1 0.680 0.920 0.859 1.0
O O26 1 0.362 0.781 0.442 1.0
O O27 1 0.138 0.281 0.058 1.0
O O28 1 0.638 0.219 0.558 1.0
O O29 1 0.862 0.719 0.942 1.0
O O30 1 0.073 0.835 0.323 1.0
O O31 1 0.427 0.335 0.177 1.0
O O32 1 0.927 0.165 0.677 1.0
O O33 1 0.573 0.665 0.823 1.0
O O34 1 0.007 0.776 0.696 1.0
O O35 1 0.493 0.276 0.804 1.0
O O36 1 0.993 0.224 0.304 1.0
O O37 1 0.507 0.724 0.196 1.0
O O38 1 0.933 0.821 0.530 1.0
O O39 1 0.567 0.321 0.970 1.0
O O40 1 0.067 0.179 0.470 1.0
O O41 1 0.433 0.679 0.030 1.0
[/CIF]
. | The compound described by U(N2O7)2N2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia atoms and two U(N2O7)2 clusters. In each U(N2O7)2 cluster, U(1) is bonded in a distorted linear geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a single-bond geometry to one N(3) atom. In the second O site, O(7) is bonded in a single-bond geometry to one N(3) atom. In the third O site, O(1) is bonded in a single-bond geometry to one U(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one N(3) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one N(2) atom. In the sixth O site, O(4) is bonded in a distorted water-like geometry to one U(1) and one N(2) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one N(2) atom. is represented by the CIF file [CIF]
data_U(N3O7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.668
_cell_length_b 8.149
_cell_length_c 13.295
_cell_angle_alpha 90.000
_cell_angle_beta 104.601
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 699.044
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.500 0.500 0.500 1.0
U U1 1 0.000 0.000 0.000 1.0
N N2 1 0.343 1.000 0.657 1.0
N N3 1 0.157 0.500 0.843 1.0
N N4 1 0.657 0.000 0.343 1.0
N N5 1 0.843 0.500 0.157 1.0
N N6 1 0.199 0.737 0.373 1.0
N N7 1 0.301 0.237 0.127 1.0
N N8 1 0.801 0.263 0.627 1.0
N N9 1 0.699 0.763 0.873 1.0
N N10 1 0.882 0.776 0.610 1.0
N N11 1 0.618 0.276 0.890 1.0
N N12 1 0.118 0.224 0.390 1.0
N N13 1 0.382 0.724 0.110 1.0
O O14 1 0.334 0.494 0.587 1.0
O O15 1 0.166 0.994 0.913 1.0
O O16 1 0.666 0.506 0.413 1.0
O O17 1 0.834 0.006 0.087 1.0
O O18 1 0.695 0.729 0.603 1.0
O O19 1 0.805 0.229 0.897 1.0
O O20 1 0.305 0.271 0.397 1.0
O O21 1 0.195 0.771 0.103 1.0
O O22 1 0.180 0.580 0.359 1.0
O O23 1 0.320 0.080 0.141 1.0
O O24 1 0.820 0.420 0.641 1.0
O O25 1 0.680 0.920 0.859 1.0
O O26 1 0.362 0.781 0.442 1.0
O O27 1 0.138 0.281 0.058 1.0
O O28 1 0.638 0.219 0.558 1.0
O O29 1 0.862 0.719 0.942 1.0
O O30 1 0.073 0.835 0.323 1.0
O O31 1 0.427 0.335 0.177 1.0
O O32 1 0.927 0.165 0.677 1.0
O O33 1 0.573 0.665 0.823 1.0
O O34 1 0.007 0.776 0.696 1.0
O O35 1 0.493 0.276 0.804 1.0
O O36 1 0.993 0.224 0.304 1.0
O O37 1 0.507 0.724 0.196 1.0
O O38 1 0.933 0.821 0.530 1.0
O O39 1 0.567 0.321 0.970 1.0
O O40 1 0.067 0.179 0.470 1.0
O O41 1 0.433 0.679 0.030 1.0
[/CIF]
. | [] | null |
|
The structure described by CdS is Halite, Rock Salt structured and crystallizes in the orthorhombic Pmmn space group. Cd(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. S(1) is bonded to six equivalent Cd(1) atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_CdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.898
_cell_length_b 3.898
_cell_length_c 3.898
_cell_angle_alpha 90.016
_cell_angle_beta 119.988
_cell_angle_gamma 119.994
_symmetry_Int_Tables_number 1
_cell_volume 41.878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.750 0.750 1.000 1.0
S S1 1 0.750 0.250 0.500 1.0
[/CIF]
. | The structure described by CdS is Halite, Rock Salt structured and crystallizes in the orthorhombic Pmmn space group. Cd(1) is bonded to six equivalent S(1) atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. S(1) is bonded to six equivalent Cd(1) atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF card [CIF]
data_CdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.898
_cell_length_b 3.898
_cell_length_c 3.898
_cell_angle_alpha 90.016
_cell_angle_beta 119.988
_cell_angle_gamma 119.994
_symmetry_Int_Tables_number 1
_cell_volume 41.878
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.750 0.750 1.000 1.0
S S1 1 0.750 0.250 0.500 1.0
[/CIF]
. | [] | null |
|
The structure described by MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one V(3), and two equivalent V(4) atoms to form distorted edge-sharing OMg2V3 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(4), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one V(2), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.990
_cell_length_b 7.935
_cell_length_c 7.960
_cell_angle_alpha 84.998
_cell_angle_beta 78.834
_cell_angle_gamma 75.290
_symmetry_Int_Tables_number 1
_cell_volume 179.070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.528 0.497 0.498 1.0
V V1 1 0.567 0.160 0.545 1.0
V V2 1 0.168 0.507 0.153 1.0
V V3 1 0.817 0.504 0.824 1.0
V V4 1 0.318 0.834 0.464 1.0
O O5 1 0.863 0.666 0.581 1.0
O O6 1 0.455 0.360 0.718 1.0
O O7 1 0.567 0.633 0.274 1.0
O O8 1 0.187 0.324 0.417 1.0
O O9 1 0.100 0.041 0.638 1.0
O O10 1 0.775 0.380 0.073 1.0
O O11 1 0.767 0.976 0.380 1.0
O O12 1 0.179 0.626 0.937 1.0
[/CIF]
. | The structure described by MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one V(3), and two equivalent V(4) atoms to form distorted edge-sharing OMg2V3 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(4), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one V(2), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one V(1) and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.990
_cell_length_b 7.935
_cell_length_c 7.960
_cell_angle_alpha 84.998
_cell_angle_beta 78.834
_cell_angle_gamma 75.290
_symmetry_Int_Tables_number 1
_cell_volume 179.070
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.528 0.497 0.498 1.0
V V1 1 0.567 0.160 0.545 1.0
V V2 1 0.168 0.507 0.153 1.0
V V3 1 0.817 0.504 0.824 1.0
V V4 1 0.318 0.834 0.464 1.0
O O5 1 0.863 0.666 0.581 1.0
O O6 1 0.455 0.360 0.718 1.0
O O7 1 0.567 0.633 0.274 1.0
O O8 1 0.187 0.324 0.417 1.0
O O9 1 0.100 0.041 0.638 1.0
O O10 1 0.775 0.380 0.073 1.0
O O11 1 0.767 0.976 0.380 1.0
O O12 1 0.179 0.626 0.937 1.0
[/CIF]
. | [] | null |
|
The structure described by (DySb)2AgSb is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 7440-22-4 atom, one 7440-36-0 atom, and two DySb clusters. In each DySb cluster, Dy(1) is bonded in a single-bond geometry to one Sb(1) atom. Sb(1) is bonded in a single-bond geometry to one Dy(1) atom. is represented by the CIF file [CIF]
data_Dy2AgSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.555
_cell_length_b 9.555
_cell_length_c 39.507
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 3606.766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.500 0.500 0.243 1.0
Dy Dy1 1 0.500 0.500 0.757 1.0
Ag Ag2 1 0.500 0.500 0.500 1.0
Sb Sb3 1 0.500 0.500 0.691 1.0
Sb Sb4 1 0.500 0.500 0.309 1.0
Sb Sb5 1 0.500 0.500 0.000 1.0
[/CIF]
. | The structure described by (DySb)2AgSb is Indium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one 7440-22-4 atom, one 7440-36-0 atom, and two DySb clusters. In each DySb cluster, Dy(1) is bonded in a single-bond geometry to one Sb(1) atom. Sb(1) is bonded in a single-bond geometry to one Dy(1) atom. is represented by the CIF file [CIF]
data_Dy2AgSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.555
_cell_length_b 9.555
_cell_length_c 39.507
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 3606.766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.500 0.500 0.243 1.0
Dy Dy1 1 0.500 0.500 0.757 1.0
Ag Ag2 1 0.500 0.500 0.500 1.0
Sb Sb3 1 0.500 0.500 0.691 1.0
Sb Sb4 1 0.500 0.500 0.309 1.0
Sb Sb5 1 0.500 0.500 0.000 1.0
[/CIF]
. | [] | null |
|
The structure described by CaMn2(SiO3)4 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Mn(1), one Mn(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCaMn2Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.301
_cell_length_b 6.695
_cell_length_c 6.695
_cell_angle_alpha 84.512
_cell_angle_beta 76.160
_cell_angle_gamma 76.161
_symmetry_Int_Tables_number 1
_cell_volume 223.786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.250 0.694 0.306 1.0
Mn Mn1 1 0.750 0.909 0.091 1.0
Mn Mn2 1 0.250 0.111 0.889 1.0
Si Si3 1 0.271 0.198 0.383 1.0
Si Si4 1 0.229 0.617 0.802 1.0
Si Si5 1 0.780 0.380 0.198 1.0
Si Si6 1 0.720 0.802 0.620 1.0
O O7 1 0.495 0.340 0.352 1.0
O O8 1 0.005 0.648 0.660 1.0
O O9 1 0.493 0.667 0.633 1.0
O O10 1 0.007 0.367 0.333 1.0
O O11 1 0.208 0.090 0.606 1.0
O O12 1 0.292 0.394 0.910 1.0
O O13 1 0.813 0.885 0.385 1.0
O O14 1 0.687 0.615 0.115 1.0
O O15 1 0.880 0.192 0.035 1.0
O O16 1 0.620 0.965 0.808 1.0
O O17 1 0.373 0.025 0.199 1.0
O O18 1 0.127 0.801 0.975 1.0
[/CIF]
. | The structure described by CaMn2(SiO3)4 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted MnO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Ca(1), one Mn(1), one Mn(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OCaMn2Si tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn2(SiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.301
_cell_length_b 6.695
_cell_length_c 6.695
_cell_angle_alpha 84.512
_cell_angle_beta 76.160
_cell_angle_gamma 76.161
_symmetry_Int_Tables_number 1
_cell_volume 223.786
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.250 0.694 0.306 1.0
Mn Mn1 1 0.750 0.909 0.091 1.0
Mn Mn2 1 0.250 0.111 0.889 1.0
Si Si3 1 0.271 0.198 0.383 1.0
Si Si4 1 0.229 0.617 0.802 1.0
Si Si5 1 0.780 0.380 0.198 1.0
Si Si6 1 0.720 0.802 0.620 1.0
O O7 1 0.495 0.340 0.352 1.0
O O8 1 0.005 0.648 0.660 1.0
O O9 1 0.493 0.667 0.633 1.0
O O10 1 0.007 0.367 0.333 1.0
O O11 1 0.208 0.090 0.606 1.0
O O12 1 0.292 0.394 0.910 1.0
O O13 1 0.813 0.885 0.385 1.0
O O14 1 0.687 0.615 0.115 1.0
O O15 1 0.880 0.192 0.035 1.0
O O16 1 0.620 0.965 0.808 1.0
O O17 1 0.373 0.025 0.199 1.0
O O18 1 0.127 0.801 0.975 1.0
[/CIF]
. | [] | null |
|
The material described by LuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Lu(1) is bonded to twelve equivalent O(1) atoms to form LuO12 cuboctahedra that share corners with twelve equivalent Lu(1)O12 cuboctahedra, faces with six equivalent Lu(1)O12 cuboctahedra, and faces with eight equivalent Pd(1)O6 octahedra. Pd(1) is bonded to six equivalent O(1) atoms to form PdO6 octahedra that share corners with six equivalent Pd(1)O6 octahedra and faces with eight equivalent Lu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Lu(1) and two equivalent Pd(1) atoms to form a mixture of distorted edge, face, and corner-sharing OLu4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_LuPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.964
_cell_length_b 3.964
_cell_length_c 3.964
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 62.276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.000 0.000 0.000 1.0
Pd Pd1 1 0.500 0.500 0.500 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
. | The material described by LuPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Lu(1) is bonded to twelve equivalent O(1) atoms to form LuO12 cuboctahedra that share corners with twelve equivalent Lu(1)O12 cuboctahedra, faces with six equivalent Lu(1)O12 cuboctahedra, and faces with eight equivalent Pd(1)O6 octahedra. Pd(1) is bonded to six equivalent O(1) atoms to form PdO6 octahedra that share corners with six equivalent Pd(1)O6 octahedra and faces with eight equivalent Lu(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Lu(1) and two equivalent Pd(1) atoms to form a mixture of distorted edge, face, and corner-sharing OLu4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_LuPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.964
_cell_length_b 3.964
_cell_length_c 3.964
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 62.276
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.000 0.000 0.000 1.0
Pd Pd1 1 0.500 0.500 0.500 1.0
O O2 1 0.500 0.500 0.000 1.0
O O3 1 0.500 0.000 0.500 1.0
O O4 1 0.000 0.500 0.500 1.0
[/CIF]
. | [] | null |
|
The material structure described by Li2WP2O8 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form WO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2P2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.864
_cell_length_b 5.979
_cell_length_c 10.468
_cell_angle_alpha 89.961
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 304.442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.739 0.566 0.508 1.0
Li Li1 1 0.261 0.566 0.008 1.0
Li Li2 1 0.273 0.751 0.719 1.0
Li Li3 1 0.727 0.751 0.219 1.0
P P4 1 0.341 0.246 0.596 1.0
P P5 1 0.659 0.246 0.096 1.0
P P6 1 0.806 0.743 0.906 1.0
P P7 1 0.194 0.743 0.406 1.0
W W8 1 0.773 0.243 0.777 1.0
W W9 1 0.227 0.243 0.277 1.0
O O10 1 0.472 0.051 0.676 1.0
O O11 1 0.528 0.051 0.176 1.0
O O12 1 0.572 0.240 0.955 1.0
O O13 1 0.428 0.240 0.455 1.0
O O14 1 0.027 0.258 0.610 1.0
O O15 1 0.973 0.258 0.110 1.0
O O16 1 0.503 0.448 0.660 1.0
O O17 1 0.497 0.448 0.160 1.0
O O18 1 0.952 0.536 0.832 1.0
O O19 1 0.048 0.536 0.332 1.0
O O20 1 0.497 0.730 0.890 1.0
O O21 1 0.503 0.730 0.390 1.0
O O22 1 0.080 0.741 0.541 1.0
O O23 1 0.920 0.741 0.041 1.0
O O24 1 0.934 0.947 0.827 1.0
O O25 1 0.066 0.947 0.327 1.0
[/CIF]
. | The material structure described by Li2WP2O8 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with four equivalent W(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form WO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and an edgeedge with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one W(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one W(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one W(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one W(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li2P2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.864
_cell_length_b 5.979
_cell_length_c 10.468
_cell_angle_alpha 89.961
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_symmetry_Int_Tables_number 1
_cell_volume 304.442
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.739 0.566 0.508 1.0
Li Li1 1 0.261 0.566 0.008 1.0
Li Li2 1 0.273 0.751 0.719 1.0
Li Li3 1 0.727 0.751 0.219 1.0
P P4 1 0.341 0.246 0.596 1.0
P P5 1 0.659 0.246 0.096 1.0
P P6 1 0.806 0.743 0.906 1.0
P P7 1 0.194 0.743 0.406 1.0
W W8 1 0.773 0.243 0.777 1.0
W W9 1 0.227 0.243 0.277 1.0
O O10 1 0.472 0.051 0.676 1.0
O O11 1 0.528 0.051 0.176 1.0
O O12 1 0.572 0.240 0.955 1.0
O O13 1 0.428 0.240 0.455 1.0
O O14 1 0.027 0.258 0.610 1.0
O O15 1 0.973 0.258 0.110 1.0
O O16 1 0.503 0.448 0.660 1.0
O O17 1 0.497 0.448 0.160 1.0
O O18 1 0.952 0.536 0.832 1.0
O O19 1 0.048 0.536 0.332 1.0
O O20 1 0.497 0.730 0.890 1.0
O O21 1 0.503 0.730 0.390 1.0
O O22 1 0.080 0.741 0.541 1.0
O O23 1 0.920 0.741 0.041 1.0
O O24 1 0.934 0.947 0.827 1.0
O O25 1 0.066 0.947 0.327 1.0
[/CIF]
. | [] | null |
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