The material structure described by CaFeO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(4) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ca site, Ca(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form OCaFe5 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, edges with two equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(1)CaFe5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to three equivalent Ca(2), one Fe(1), and two equivalent Fe(2) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(3)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(2)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Fe(1) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(3)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Fe(2) atom to form OCa5Fe octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(1)CaFe5 octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(4)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-14°. is represented by the CIF card [CIF]
data_CaFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.236
_cell_length_b   7.710
_cell_length_c   7.900
_cell_angle_alpha   108.223
_cell_angle_beta   90.310
_cell_angle_gamma   89.629
_symmetry_Int_Tables_number   1
_cell_volume   187.211
_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  0.739  0.204  0.568  1.0
  Ca  Ca1  1  0.261  0.796  0.432  1.0
  Ca  Ca2  1  0.265  0.066  0.185  1.0
  Ca  Ca3  1  0.735  0.934  0.815  1.0
  Fe  Fe4  1  0.232  0.564  0.697  1.0
  Fe  Fe5  1  0.201  0.338  0.949  1.0
  Fe  Fe6  1  0.799  0.662  0.051  1.0
  Fe  Fe7  1  0.768  0.436  0.303  1.0
  O  O8  1  0.320  0.552  0.178  1.0
  O  O9  1  0.234  0.793  0.945  1.0
  O  O10  1  0.766  0.207  0.055  1.0
  O  O11  1  0.680  0.448  0.822  1.0
  O  O12  1  0.768  0.665  0.572  1.0
  O  O13  1  0.235  0.068  0.692  1.0
  O  O14  1  0.232  0.335  0.428  1.0
  O  O15  1  0.765  0.932  0.308  1.0
[/CIF]
.
The material structure described by CaFeO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(4) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the second Ca site, Ca(2) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with three equivalent Ca(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form OCaFe5 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, edges with two equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(1)CaFe5 octahedra. The corner-sharing octahedral tilt angles range from 2-14°. In the second O site, O(2) is bonded to three equivalent Ca(2), one Fe(1), and two equivalent Fe(2) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(3)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(2)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and three equivalent Fe(1) atoms to form OCa3Fe3 octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(4)Ca5Fe octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(4)Ca5Fe octahedra, edges with three equivalent O(1)CaFe5 octahedra, and edges with four equivalent O(3)Ca3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Fe(2) atom to form OCa5Fe octahedra that share corners with two equivalent O(2)Ca3Fe3 octahedra, corners with two equivalent O(3)Ca3Fe3 octahedra, corners with two equivalent O(1)CaFe5 octahedra, edges with two equivalent O(1)CaFe5 octahedra, edges with three equivalent O(2)Ca3Fe3 octahedra, edges with three equivalent O(3)Ca3Fe3 octahedra, and edges with four equivalent O(4)Ca5Fe octahedra. The corner-sharing octahedral tilt angles range from 1-14°. is represented by the CIF card [CIF]
data_CaFeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.236
_cell_length_b   7.710
_cell_length_c   7.900
_cell_angle_alpha   108.223
_cell_angle_beta   90.310
_cell_angle_gamma   89.629
_symmetry_Int_Tables_number   1
_cell_volume   187.211
_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  0.739  0.204  0.568  1.0
  Ca  Ca1  1  0.261  0.796  0.432  1.0
  Ca  Ca2  1  0.265  0.066  0.185  1.0
  Ca  Ca3  1  0.735  0.934  0.815  1.0
  Fe  Fe4  1  0.232  0.564  0.697  1.0
  Fe  Fe5  1  0.201  0.338  0.949  1.0
  Fe  Fe6  1  0.799  0.662  0.051  1.0
  Fe  Fe7  1  0.768  0.436  0.303  1.0
  O  O8  1  0.320  0.552  0.178  1.0
  O  O9  1  0.234  0.793  0.945  1.0
  O  O10  1  0.766  0.207  0.055  1.0
  O  O11  1  0.680  0.448  0.822  1.0
  O  O12  1  0.768  0.665  0.572  1.0
  O  O13  1  0.235  0.068  0.692  1.0
  O  O14  1  0.232  0.335  0.428  1.0
  O  O15  1  0.765  0.932  0.308  1.0
[/CIF]
.