The compound described by CaFeO2 crystallizes in the tetragonal P-42_1m space group. Ca(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-65°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.452
_cell_length_b   5.564
_cell_length_c   5.564
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.878
_cell_formula_units_Z   2
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  0.402  0.000  0.500  1.0
  Ca  Ca1  1  0.598  0.500  1.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.136  0.719  0.781  1.0
  O  O5  1  0.864  0.219  0.719  1.0
  O  O6  1  0.136  0.281  0.219  1.0
  O  O7  1  0.864  0.781  0.281  1.0
[/CIF]
.
The compound described by CaFeO2 crystallizes in the tetragonal P-42_1m space group. Ca(1) is bonded to six equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-65°. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCa3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.452
_cell_length_b   5.564
_cell_length_c   5.564
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.878
_cell_formula_units_Z   2
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  0.402  0.000  0.500  1.0
  Ca  Ca1  1  0.598  0.500  1.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.136  0.719  0.781  1.0
  O  O5  1  0.864  0.219  0.719  1.0
  O  O6  1  0.136  0.281  0.219  1.0
  O  O7  1  0.864  0.781  0.281  1.0
[/CIF]
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