The material structure described by CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. O(1) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCr2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_CrFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.047
_cell_length_b   5.046
_cell_length_c   5.410
_cell_angle_alpha   62.189
_cell_angle_beta   117.815
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   100.517
_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
  Cr  Cr0  1  0.655  0.345  0.964  1.0
  Cr  Cr1  1  0.345  0.655  0.036  1.0
  Fe  Fe2  1  0.859  0.141  0.577  1.0
  Fe  Fe3  1  0.141  0.859  0.423  1.0
  O  O4  1  0.445  0.253  0.247  1.0
  O  O5  1  0.055  0.555  0.247  1.0
  O  O6  1  0.747  0.945  0.247  1.0
  O  O7  1  0.555  0.747  0.753  1.0
  O  O8  1  0.945  0.445  0.753  1.0
  O  O9  1  0.253  0.055  0.753  1.0
[/CIF]
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The material structure described by CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with nine equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. Fe(1) is bonded to six equivalent O(1) atoms to form distorted FeO6 octahedra that share corners with nine equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. O(1) is bonded to two equivalent Cr(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OCr2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_CrFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.047
_cell_length_b   5.046
_cell_length_c   5.410
_cell_angle_alpha   62.189
_cell_angle_beta   117.815
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   100.517
_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
  Cr  Cr0  1  0.655  0.345  0.964  1.0
  Cr  Cr1  1  0.345  0.655  0.036  1.0
  Fe  Fe2  1  0.859  0.141  0.577  1.0
  Fe  Fe3  1  0.141  0.859  0.423  1.0
  O  O4  1  0.445  0.253  0.247  1.0
  O  O5  1  0.055  0.555  0.247  1.0
  O  O6  1  0.747  0.945  0.247  1.0
  O  O7  1  0.555  0.747  0.753  1.0
  O  O8  1  0.945  0.445  0.753  1.0
  O  O9  1  0.253  0.055  0.753  1.0
[/CIF]
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