The structure described by CaFe3O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted OCa2Fe3 trigonal bipyramids that share corners with four equivalent O(2)CaFe5 octahedra, corners with four equivalent O(3)Ca2Fe2 tetrahedra, corners with three equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with five equivalent O(2)CaFe5 octahedra,  an edgeedge with one O(3)Ca2Fe2 tetrahedra, and edges with three equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-41°. In the second O site, O(2) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted OCaFe5 octahedra that share corners with three equivalent O(2)CaFe5 octahedra,  a cornercorner with one O(3)Ca2Fe2 tetrahedra, corners with four equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with five equivalent O(2)CaFe5 octahedra, edges with two equivalent O(3)Ca2Fe2 tetrahedra, and edges with five equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(2) atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent O(2)CaFe5 octahedra, corners with two equivalent O(3)Ca2Fe2 tetrahedra, corners with eight equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with four equivalent O(2)CaFe5 octahedra, and edges with two equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_CaFe3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.053
_cell_length_b   5.368
_cell_length_c   12.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.524
_symmetry_Int_Tables_number   1
_cell_volume   200.288
_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  0.521  0.043  0.750  1.0
  Ca  Ca1  1  0.479  0.957  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.268  0.536  0.891  1.0
  Fe  Fe4  1  0.732  0.464  0.109  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.732  0.464  0.391  1.0
  Fe  Fe7  1  0.268  0.536  0.609  1.0
  O  O8  1  0.901  0.801  0.637  1.0
  O  O9  1  0.099  0.199  0.363  1.0
  O  O10  1  0.099  0.199  0.137  1.0
  O  O11  1  0.901  0.801  0.863  1.0
  O  O12  1  0.651  0.302  0.949  1.0
  O  O13  1  0.349  0.698  0.051  1.0
  O  O14  1  0.349  0.698  0.449  1.0
  O  O15  1  0.651  0.302  0.551  1.0
  O  O16  1  0.189  0.378  0.750  1.0
  O  O17  1  0.811  0.622  0.250  1.0
[/CIF]
.
The structure described by CaFe3O5 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted OCa2Fe3 trigonal bipyramids that share corners with four equivalent O(2)CaFe5 octahedra, corners with four equivalent O(3)Ca2Fe2 tetrahedra, corners with three equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with five equivalent O(2)CaFe5 octahedra,  an edgeedge with one O(3)Ca2Fe2 tetrahedra, and edges with three equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-41°. In the second O site, O(2) is bonded to one Ca(1), two equivalent Fe(1), and three equivalent Fe(2) atoms to form distorted OCaFe5 octahedra that share corners with three equivalent O(2)CaFe5 octahedra,  a cornercorner with one O(3)Ca2Fe2 tetrahedra, corners with four equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with five equivalent O(2)CaFe5 octahedra, edges with two equivalent O(3)Ca2Fe2 tetrahedra, and edges with five equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(2) atoms to form distorted OCa2Fe2 tetrahedra that share corners with two equivalent O(2)CaFe5 octahedra, corners with two equivalent O(3)Ca2Fe2 tetrahedra, corners with eight equivalent O(1)Ca2Fe3 trigonal bipyramids, edges with four equivalent O(2)CaFe5 octahedra, and edges with two equivalent O(1)Ca2Fe3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF file [CIF]
data_CaFe3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.053
_cell_length_b   5.368
_cell_length_c   12.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.524
_symmetry_Int_Tables_number   1
_cell_volume   200.288
_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  0.521  0.043  0.750  1.0
  Ca  Ca1  1  0.479  0.957  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.268  0.536  0.891  1.0
  Fe  Fe4  1  0.732  0.464  0.109  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.732  0.464  0.391  1.0
  Fe  Fe7  1  0.268  0.536  0.609  1.0
  O  O8  1  0.901  0.801  0.637  1.0
  O  O9  1  0.099  0.199  0.363  1.0
  O  O10  1  0.099  0.199  0.137  1.0
  O  O11  1  0.901  0.801  0.863  1.0
  O  O12  1  0.651  0.302  0.949  1.0
  O  O13  1  0.349  0.698  0.051  1.0
  O  O14  1  0.349  0.698  0.449  1.0
  O  O15  1  0.651  0.302  0.551  1.0
  O  O16  1  0.189  0.378  0.750  1.0
  O  O17  1  0.811  0.622  0.250  1.0
[/CIF]
.