The material structure described by CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.323
_cell_length_c   7.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.960
_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
  Ca  Ca0  1  0.506  0.535  0.750  1.0
  Ca  Ca1  1  0.494  0.465  0.250  1.0
  Ca  Ca2  1  0.994  0.035  0.750  1.0
  Ca  Ca3  1  0.006  0.965  0.250  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  1.000  0.500  0.000  1.0
  Fe  Fe7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.216  0.216  0.033  1.0
  O  O9  1  0.216  0.216  0.467  1.0
  O  O10  1  0.716  0.284  0.967  1.0
  O  O11  1  0.784  0.784  0.533  1.0
  O  O12  1  0.284  0.716  0.467  1.0
  O  O13  1  0.784  0.784  0.967  1.0
  O  O14  1  0.438  0.990  0.750  1.0
  O  O15  1  0.938  0.510  0.250  1.0
  O  O16  1  0.062  0.490  0.750  1.0
  O  O17  1  0.716  0.284  0.533  1.0
  O  O18  1  0.284  0.716  0.033  1.0
  O  O19  1  0.562  0.010  0.250  1.0
[/CIF]
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The material structure described by CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.323
_cell_length_c   7.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.960
_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
  Ca  Ca0  1  0.506  0.535  0.750  1.0
  Ca  Ca1  1  0.494  0.465  0.250  1.0
  Ca  Ca2  1  0.994  0.035  0.750  1.0
  Ca  Ca3  1  0.006  0.965  0.250  1.0
  Fe  Fe4  1  0.500  1.000  0.500  1.0
  Fe  Fe5  1  0.500  1.000  0.000  1.0
  Fe  Fe6  1  1.000  0.500  0.000  1.0
  Fe  Fe7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.216  0.216  0.033  1.0
  O  O9  1  0.216  0.216  0.467  1.0
  O  O10  1  0.716  0.284  0.967  1.0
  O  O11  1  0.784  0.784  0.533  1.0
  O  O12  1  0.284  0.716  0.467  1.0
  O  O13  1  0.784  0.784  0.967  1.0
  O  O14  1  0.438  0.990  0.750  1.0
  O  O15  1  0.938  0.510  0.250  1.0
  O  O16  1  0.062  0.490  0.750  1.0
  O  O17  1  0.716  0.284  0.533  1.0
  O  O18  1  0.284  0.716  0.033  1.0
  O  O19  1  0.562  0.010  0.250  1.0
[/CIF]
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