The material structure described by CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m 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 are 30°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom 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), one Cd(2), and two 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), one Cd(1), and two equivalent Cd(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.450
_cell_length_c   7.670
_cell_angle_alpha   90.002
_cell_angle_beta   90.015
_cell_angle_gamma   90.053
_symmetry_Int_Tables_number   1
_cell_volume   224.182
_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  0.009  0.958  0.750  1.0
  Cd  Cd1  1  0.491  0.458  0.750  1.0
  Cd  Cd2  1  0.509  0.542  0.250  1.0
  Cd  Cd3  1  0.991  0.042  0.250  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.092  0.468  0.250  1.0
  O  O9  1  0.200  0.207  0.548  1.0
  O  O10  1  0.201  0.207  0.952  1.0
  O  O11  1  0.297  0.705  0.548  1.0
  O  O12  1  0.298  0.705  0.952  1.0
  O  O13  1  0.409  0.969  0.250  1.0
  O  O14  1  0.591  0.031  0.750  1.0
  O  O15  1  0.702  0.295  0.048  1.0
  O  O16  1  0.703  0.296  0.452  1.0
  O  O17  1  0.799  0.793  0.048  1.0
  O  O18  1  0.800  0.793  0.452  1.0
  O  O19  1  0.908  0.532  0.750  1.0
[/CIF]
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The material structure described by CdFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m 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 are 30°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(3), and four equivalent O(2) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(1), one O(4), two equivalent O(2), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Fe(1), one Cd(1), and one Cd(2) atom 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), one Cd(2), and two 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), one Cd(1), and two equivalent Cd(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Fe(2), one Cd(1), and one Cd(2) atom to form distorted corner-sharing OCd2Fe2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.363
_cell_length_b   5.450
_cell_length_c   7.670
_cell_angle_alpha   90.002
_cell_angle_beta   90.015
_cell_angle_gamma   90.053
_symmetry_Int_Tables_number   1
_cell_volume   224.182
_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  0.009  0.958  0.750  1.0
  Cd  Cd1  1  0.491  0.458  0.750  1.0
  Cd  Cd2  1  0.509  0.542  0.250  1.0
  Cd  Cd3  1  0.991  0.042  0.250  1.0
  Fe  Fe4  1  0.000  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.092  0.468  0.250  1.0
  O  O9  1  0.200  0.207  0.548  1.0
  O  O10  1  0.201  0.207  0.952  1.0
  O  O11  1  0.297  0.705  0.548  1.0
  O  O12  1  0.298  0.705  0.952  1.0
  O  O13  1  0.409  0.969  0.250  1.0
  O  O14  1  0.591  0.031  0.750  1.0
  O  O15  1  0.702  0.295  0.048  1.0
  O  O16  1  0.703  0.296  0.452  1.0
  O  O17  1  0.799  0.793  0.048  1.0
  O  O18  1  0.800  0.793  0.452  1.0
  O  O19  1  0.908  0.532  0.750  1.0
[/CIF]
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