The compound described by CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Cd(1) atoms to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_CdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.506
_cell_length_c   7.670
_cell_angle_alpha   89.992
_cell_angle_beta   90.262
_cell_angle_gamma   89.981
_symmetry_Int_Tables_number   1
_cell_volume   227.152
_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  0.012  0.952  0.751  1.0
  Cd  Cd1  1  0.488  0.452  0.749  1.0
  Cd  Cd2  1  0.512  0.548  0.251  1.0
  Cd  Cd3  1  0.988  0.048  0.249  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  1.000  0.500  1.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.103  0.460  0.255  1.0
  O  O9  1  0.397  0.960  0.245  1.0
  O  O10  1  0.602  0.040  0.755  1.0
  O  O11  1  0.898  0.540  0.745  1.0
  O  O12  1  0.192  0.209  0.557  1.0
  O  O13  1  0.204  0.202  0.947  1.0
  O  O14  1  0.296  0.702  0.553  1.0
  O  O15  1  0.308  0.709  0.943  1.0
  O  O16  1  0.692  0.291  0.057  1.0
  O  O17  1  0.704  0.298  0.447  1.0
  O  O18  1  0.795  0.798  0.053  1.0
  O  O19  1  0.808  0.791  0.443  1.0
[/CIF]
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The compound described by CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 32-34°. Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Fe(1), one Fe(2), and two equivalent Cd(1) atoms to form distorted corner-sharing OCd2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), and three equivalent Cd(1) atoms. is represented by the CIF card [CIF]
data_CdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.506
_cell_length_c   7.670
_cell_angle_alpha   89.992
_cell_angle_beta   90.262
_cell_angle_gamma   89.981
_symmetry_Int_Tables_number   1
_cell_volume   227.152
_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  0.012  0.952  0.751  1.0
  Cd  Cd1  1  0.488  0.452  0.749  1.0
  Cd  Cd2  1  0.512  0.548  0.251  1.0
  Cd  Cd3  1  0.988  0.048  0.249  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  1.000  0.500  1.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.103  0.460  0.255  1.0
  O  O9  1  0.397  0.960  0.245  1.0
  O  O10  1  0.602  0.040  0.755  1.0
  O  O11  1  0.898  0.540  0.745  1.0
  O  O12  1  0.192  0.209  0.557  1.0
  O  O13  1  0.204  0.202  0.947  1.0
  O  O14  1  0.296  0.702  0.553  1.0
  O  O15  1  0.308  0.709  0.943  1.0
  O  O16  1  0.692  0.291  0.057  1.0
  O  O17  1  0.704  0.298  0.447  1.0
  O  O18  1  0.795  0.798  0.053  1.0
  O  O19  1  0.808  0.791  0.443  1.0
[/CIF]
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