The compound described by SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Nd(1), and one Fe(1) atom to form distorted OSrNd4Fe octahedra that share  a cornercorner with one O(2)Sr4NdFe octahedra, corners with four equivalent O(1)SrNd4Fe octahedra, corners with twelve equivalent O(3)Sr2Nd2Fe2 octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, edges with four equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Nd(1), and one Fe(1) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(1)SrNd4Fe octahedra, corners with four equivalent O(2)Sr4NdFe octahedra, corners with twelve equivalent O(3)Sr2Nd2Fe2 octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, edges with four equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms to form distorted OSr2Nd2Fe2 octahedra that share corners with two equivalent O(3)Sr2Nd2Fe2 octahedra, corners with six equivalent O(2)Sr4NdFe octahedra, corners with six equivalent O(1)SrNd4Fe octahedra, edges with two equivalent O(3)Sr2Nd2Fe2 octahedra, faces with two equivalent O(2)Sr4NdFe octahedra, faces with two equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-54°. is represented by the CIF card [CIF]
data_SrNdFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   146.956
_cell_angle_beta   146.956
_cell_angle_gamma   47.429
_symmetry_Int_Tables_number   1
_cell_volume   95.735
_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  0.645  0.645  0.000  1.0
  Nd  Nd1  1  0.361  0.361  0.000  1.0
  Fe  Fe2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.833  0.833  0.000  1.0
  O  O4  1  0.173  0.173  0.000  1.0
  O  O5  1  0.991  0.491  0.500  1.0
  O  O6  1  0.491  0.991  0.500  1.0
[/CIF]
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The compound described by SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Nd(1), and one Fe(1) atom to form distorted OSrNd4Fe octahedra that share  a cornercorner with one O(2)Sr4NdFe octahedra, corners with four equivalent O(1)SrNd4Fe octahedra, corners with twelve equivalent O(3)Sr2Nd2Fe2 octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, edges with four equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Nd(1), and one Fe(1) atom to form distorted OSr4NdFe octahedra that share  a cornercorner with one O(1)SrNd4Fe octahedra, corners with four equivalent O(2)Sr4NdFe octahedra, corners with twelve equivalent O(3)Sr2Nd2Fe2 octahedra, edges with four equivalent O(2)Sr4NdFe octahedra, edges with four equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Fe(1) atoms to form distorted OSr2Nd2Fe2 octahedra that share corners with two equivalent O(3)Sr2Nd2Fe2 octahedra, corners with six equivalent O(2)Sr4NdFe octahedra, corners with six equivalent O(1)SrNd4Fe octahedra, edges with two equivalent O(3)Sr2Nd2Fe2 octahedra, faces with two equivalent O(2)Sr4NdFe octahedra, faces with two equivalent O(1)SrNd4Fe octahedra, and faces with four equivalent O(3)Sr2Nd2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-54°. is represented by the CIF card [CIF]
data_SrNdFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   146.956
_cell_angle_beta   146.956
_cell_angle_gamma   47.429
_symmetry_Int_Tables_number   1
_cell_volume   95.735
_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  0.645  0.645  0.000  1.0
  Nd  Nd1  1  0.361  0.361  0.000  1.0
  Fe  Fe2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.833  0.833  0.000  1.0
  O  O4  1  0.173  0.173  0.000  1.0
  O  O5  1  0.991  0.491  0.500  1.0
  O  O6  1  0.491  0.991  0.500  1.0
[/CIF]
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