The material described by Sr3Nd(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), and four equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Fe(2) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one O(4)Sr3Nd2Fe octahedra, corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(3)Sr3Nd2Fe octahedra, edges with two equivalent O(4)Sr3Nd2Fe octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Nd(1), and one Fe(1) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(3)Sr3Nd2Fe octahedra, corners with four equivalent O(2)Sr4NdFe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(3)Sr3Nd2Fe octahedra, edges with two equivalent O(4)Sr3Nd2Fe octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Nd(1), and one Fe(1) atom to form distorted OSr3Nd2Fe octahedra that share  a cornercorner with one O(2)Sr4NdFe octahedra, corners with four equivalent O(3)Sr3Nd2Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(2)Sr4NdFe octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(4)Sr3Nd2Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Nd(1), and one Fe(2) atom to form distorted OSr3Nd2Fe octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra, corners with four equivalent O(4)Sr3Nd2Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(2)Sr4NdFe octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(3)Sr3Nd2Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Nd(1), one Fe(1), and one Fe(2) atom to form distorted OSr3NdFe2 octahedra that share corners with two equivalent O(5)Sr3NdFe2 octahedra, corners with three equivalent O(3)Sr3Nd2Fe octahedra, corners with three equivalent O(4)Sr3Nd2Fe octahedra, corners with three equivalent O(2)Sr4NdFe octahedra, corners with three equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(5)Sr3NdFe2 octahedra,  a faceface with one O(3)Sr3Nd2Fe octahedra,  a faceface with one O(4)Sr3Nd2Fe octahedra,  a faceface with one O(2)Sr4NdFe octahedra,  a faceface with one O(1)Sr5Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. is represented by the CIF card [CIF]
data_Sr3Nd(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.916
_cell_length_b   6.916
_cell_length_c   5.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.335
_symmetry_Int_Tables_number   1
_cell_volume   191.136
_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  0.646  0.354  0.000  1.0
  Sr  Sr1  1  0.356  0.644  0.000  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Nd  Nd3  1  0.141  0.859  0.500  1.0
  Fe  Fe4  1  0.501  0.499  0.500  1.0
  Fe  Fe5  1  0.997  0.003  0.000  1.0
  O  O6  1  0.842  0.158  0.000  1.0
  O  O7  1  0.323  0.677  0.500  1.0
  O  O8  1  0.665  0.335  0.500  1.0
  O  O9  1  0.161  0.839  0.000  1.0
  O  O10  1  0.253  0.245  0.258  1.0
  O  O11  1  0.755  0.747  0.742  1.0
  O  O12  1  0.755  0.747  0.258  1.0
  O  O13  1  0.253  0.245  0.742  1.0
[/CIF]
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The material described by Sr3Nd(FeO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and four equivalent O(5) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), and four equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), and four equivalent O(5) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), two equivalent Sr(2), two equivalent Sr(3), and one Fe(2) atom to form distorted OSr5Fe octahedra that share  a cornercorner with one O(4)Sr3Nd2Fe octahedra, corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(3)Sr3Nd2Fe octahedra, edges with two equivalent O(4)Sr3Nd2Fe octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Nd(1), and one Fe(1) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(3)Sr3Nd2Fe octahedra, corners with four equivalent O(2)Sr4NdFe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(3)Sr3Nd2Fe octahedra, edges with two equivalent O(4)Sr3Nd2Fe octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Nd(1), and one Fe(1) atom to form distorted OSr3Nd2Fe octahedra that share  a cornercorner with one O(2)Sr4NdFe octahedra, corners with four equivalent O(3)Sr3Nd2Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(2)Sr4NdFe octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(4)Sr3Nd2Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Nd(1), and one Fe(2) atom to form distorted OSr3Nd2Fe octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra, corners with four equivalent O(4)Sr3Nd2Fe octahedra, corners with twelve equivalent O(5)Sr3NdFe2 octahedra, edges with two equivalent O(2)Sr4NdFe octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(3)Sr3Nd2Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(2), one Sr(3), one Nd(1), one Fe(1), and one Fe(2) atom to form distorted OSr3NdFe2 octahedra that share corners with two equivalent O(5)Sr3NdFe2 octahedra, corners with three equivalent O(3)Sr3Nd2Fe octahedra, corners with three equivalent O(4)Sr3Nd2Fe octahedra, corners with three equivalent O(2)Sr4NdFe octahedra, corners with three equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(5)Sr3NdFe2 octahedra,  a faceface with one O(3)Sr3Nd2Fe octahedra,  a faceface with one O(4)Sr3Nd2Fe octahedra,  a faceface with one O(2)Sr4NdFe octahedra,  a faceface with one O(1)Sr5Fe octahedra, and faces with four equivalent O(5)Sr3NdFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-58°. is represented by the CIF card [CIF]
data_Sr3Nd(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.916
_cell_length_b   6.916
_cell_length_c   5.493
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.335
_symmetry_Int_Tables_number   1
_cell_volume   191.136
_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  0.646  0.354  0.000  1.0
  Sr  Sr1  1  0.356  0.644  0.000  1.0
  Sr  Sr2  1  0.855  0.145  0.500  1.0
  Nd  Nd3  1  0.141  0.859  0.500  1.0
  Fe  Fe4  1  0.501  0.499  0.500  1.0
  Fe  Fe5  1  0.997  0.003  0.000  1.0
  O  O6  1  0.842  0.158  0.000  1.0
  O  O7  1  0.323  0.677  0.500  1.0
  O  O8  1  0.665  0.335  0.500  1.0
  O  O9  1  0.161  0.839  0.000  1.0
  O  O10  1  0.253  0.245  0.258  1.0
  O  O11  1  0.755  0.747  0.742  1.0
  O  O12  1  0.755  0.747  0.258  1.0
  O  O13  1  0.253  0.245  0.742  1.0
[/CIF]
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