The crystal structure described by CaFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmma space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.839
_cell_length_b   3.839
_cell_length_c   3.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.889
_symmetry_Int_Tables_number   1
_cell_volume   56.836
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  1.000  0.000  0.000  1.0
  O  O2  1  1.000  0.500  1.000  1.0
  O  O3  1  0.000  1.000  0.500  1.0
  O  O4  1  0.500  0.000  1.000  1.0
[/CIF]
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The crystal structure described by CaFeO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmma space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.839
_cell_length_b   3.839
_cell_length_c   3.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.889
_symmetry_Int_Tables_number   1
_cell_volume   56.836
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Fe  Fe1  1  1.000  0.000  0.000  1.0
  O  O2  1  1.000  0.500  1.000  1.0
  O  O3  1  0.000  1.000  0.500  1.0
  O  O4  1  0.500  0.000  1.000  1.0
[/CIF]
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