The material structure described by LiSr2Nb3O10 crystallizes in the monoclinic C2 space group. Li(1) is bonded to four equivalent O(3) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Sr(1) is bonded to two equivalent O(2), two equivalent O(5), four equivalent O(1), and four equivalent O(4) atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent Sr(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nb(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Nb(1), and one Nb(2) atom to form distorted OSr4Nb2 octahedra that share corners with five equivalent O(1)Sr4Nb2 octahedra, corners with four equivalent O(2)Sr2Nb2 trigonal pyramids, edges with four equivalent O(1)Sr4Nb2 octahedra, and faces with two equivalent O(2)Sr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-12°. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Nb(2) atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent O(1)Sr4Nb2 octahedra, corners with four equivalent O(2)Sr2Nb2 trigonal pyramids, and faces with two equivalent O(1)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Sr2LiNb3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.994
_cell_length_b   3.994
_cell_length_c   13.958
_cell_angle_alpha   81.760
_cell_angle_beta   81.760
_cell_angle_gamma   89.891
_symmetry_Int_Tables_number   1
_cell_volume   218.028
_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  0.586  0.581  0.333  1.0
  Sr  Sr1  1  0.419  0.414  0.667  1.0
  Li  Li2  1  0.750  0.250  0.000  1.0
  Nb  Nb3  1  0.994  0.006  0.500  1.0
  Nb  Nb4  1  0.839  0.838  0.823  1.0
  Nb  Nb5  1  0.162  0.161  0.177  1.0
  O  O6  1  0.925  0.929  0.646  1.0
  O  O7  1  0.354  0.855  0.792  1.0
  O  O8  1  0.773  0.773  0.955  1.0
  O  O9  1  0.145  0.646  0.208  1.0
  O  O10  1  0.227  0.227  0.045  1.0
  O  O11  1  0.071  0.075  0.354  1.0
  O  O12  1  0.484  0.044  0.500  1.0
  O  O13  1  0.852  0.352  0.796  1.0
  O  O14  1  0.956  0.516  0.500  1.0
  O  O15  1  0.648  0.148  0.204  1.0
[/CIF]
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The material structure described by LiSr2Nb3O10 crystallizes in the monoclinic C2 space group. Li(1) is bonded to four equivalent O(3) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Sr(1) is bonded to two equivalent O(2), two equivalent O(5), four equivalent O(1), and four equivalent O(4) atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent Sr(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Nb(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Nb(1), and one Nb(2) atom to form distorted OSr4Nb2 octahedra that share corners with five equivalent O(1)Sr4Nb2 octahedra, corners with four equivalent O(2)Sr2Nb2 trigonal pyramids, edges with four equivalent O(1)Sr4Nb2 octahedra, and faces with two equivalent O(2)Sr2Nb2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 1-12°. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Nb(2) atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with four equivalent O(1)Sr4Nb2 octahedra, corners with four equivalent O(2)Sr2Nb2 trigonal pyramids, and faces with two equivalent O(1)Sr4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Sr2LiNb3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.994
_cell_length_b   3.994
_cell_length_c   13.958
_cell_angle_alpha   81.760
_cell_angle_beta   81.760
_cell_angle_gamma   89.891
_symmetry_Int_Tables_number   1
_cell_volume   218.028
_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  0.586  0.581  0.333  1.0
  Sr  Sr1  1  0.419  0.414  0.667  1.0
  Li  Li2  1  0.750  0.250  0.000  1.0
  Nb  Nb3  1  0.994  0.006  0.500  1.0
  Nb  Nb4  1  0.839  0.838  0.823  1.0
  Nb  Nb5  1  0.162  0.161  0.177  1.0
  O  O6  1  0.925  0.929  0.646  1.0
  O  O7  1  0.354  0.855  0.792  1.0
  O  O8  1  0.773  0.773  0.955  1.0
  O  O9  1  0.145  0.646  0.208  1.0
  O  O10  1  0.227  0.227  0.045  1.0
  O  O11  1  0.071  0.075  0.354  1.0
  O  O12  1  0.484  0.044  0.500  1.0
  O  O13  1  0.852  0.352  0.796  1.0
  O  O14  1  0.956  0.516  0.500  1.0
  O  O15  1  0.648  0.148  0.204  1.0
[/CIF]
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