The material described by Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. Fe(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cr(1), and one Fe(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ca2CrFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.689
_cell_length_c   14.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.302
_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  0.022  0.525  0.607  1.0
  Ca  Ca1  1  0.978  0.475  0.393  1.0
  Ca  Ca2  1  0.478  0.025  0.393  1.0
  Ca  Ca3  1  0.978  0.475  0.107  1.0
  Ca  Ca4  1  0.522  0.975  0.607  1.0
  Ca  Ca5  1  0.022  0.525  0.893  1.0
  Ca  Ca6  1  0.522  0.975  0.893  1.0
  Ca  Ca7  1  0.478  0.025  0.107  1.0
  Cr  Cr8  1  0.000  0.000  0.500  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.000  0.000  0.000  1.0
  Cr  Cr11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.054  0.069  0.750  1.0
  Fe  Fe13  1  0.946  0.931  0.250  1.0
  Fe  Fe14  1  0.446  0.569  0.250  1.0
  Fe  Fe15  1  0.554  0.431  0.750  1.0
  O  O16  1  0.028  0.075  0.140  1.0
  O  O17  1  0.972  0.925  0.860  1.0
  O  O18  1  0.472  0.575  0.860  1.0
  O  O19  1  0.972  0.925  0.640  1.0
  O  O20  1  0.528  0.425  0.140  1.0
  O  O21  1  0.028  0.075  0.360  1.0
  O  O22  1  0.528  0.425  0.360  1.0
  O  O23  1  0.472  0.575  0.640  1.0
  O  O24  1  0.265  0.235  0.519  1.0
  O  O25  1  0.735  0.765  0.481  1.0
  O  O26  1  0.235  0.735  0.481  1.0
  O  O27  1  0.735  0.765  0.019  1.0
  O  O28  1  0.765  0.265  0.519  1.0
  O  O29  1  0.265  0.235  0.981  1.0
  O  O30  1  0.765  0.265  0.981  1.0
  O  O31  1  0.235  0.735  0.019  1.0
  O  O32  1  0.408  0.120  0.750  1.0
  O  O33  1  0.592  0.880  0.250  1.0
  O  O34  1  0.092  0.620  0.250  1.0
  O  O35  1  0.908  0.380  0.750  1.0
[/CIF]
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The material described by Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(1), and four equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. Fe(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cr(1), and one Fe(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Ca2CrFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   5.689
_cell_length_c   14.687
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.302
_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  0.022  0.525  0.607  1.0
  Ca  Ca1  1  0.978  0.475  0.393  1.0
  Ca  Ca2  1  0.478  0.025  0.393  1.0
  Ca  Ca3  1  0.978  0.475  0.107  1.0
  Ca  Ca4  1  0.522  0.975  0.607  1.0
  Ca  Ca5  1  0.022  0.525  0.893  1.0
  Ca  Ca6  1  0.522  0.975  0.893  1.0
  Ca  Ca7  1  0.478  0.025  0.107  1.0
  Cr  Cr8  1  0.000  0.000  0.500  1.0
  Cr  Cr9  1  0.500  0.500  0.500  1.0
  Cr  Cr10  1  0.000  0.000  0.000  1.0
  Cr  Cr11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.054  0.069  0.750  1.0
  Fe  Fe13  1  0.946  0.931  0.250  1.0
  Fe  Fe14  1  0.446  0.569  0.250  1.0
  Fe  Fe15  1  0.554  0.431  0.750  1.0
  O  O16  1  0.028  0.075  0.140  1.0
  O  O17  1  0.972  0.925  0.860  1.0
  O  O18  1  0.472  0.575  0.860  1.0
  O  O19  1  0.972  0.925  0.640  1.0
  O  O20  1  0.528  0.425  0.140  1.0
  O  O21  1  0.028  0.075  0.360  1.0
  O  O22  1  0.528  0.425  0.360  1.0
  O  O23  1  0.472  0.575  0.640  1.0
  O  O24  1  0.265  0.235  0.519  1.0
  O  O25  1  0.735  0.765  0.481  1.0
  O  O26  1  0.235  0.735  0.481  1.0
  O  O27  1  0.735  0.765  0.019  1.0
  O  O28  1  0.765  0.265  0.519  1.0
  O  O29  1  0.265  0.235  0.981  1.0
  O  O30  1  0.765  0.265  0.981  1.0
  O  O31  1  0.235  0.735  0.019  1.0
  O  O32  1  0.408  0.120  0.750  1.0
  O  O33  1  0.592  0.880  0.250  1.0
  O  O34  1  0.092  0.620  0.250  1.0
  O  O35  1  0.908  0.380  0.750  1.0
[/CIF]
.