The crystal structure described by CaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CaCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.472
_cell_length_c   7.549
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.317
_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  0.992  0.045  0.250  1.0
  Ca  Ca1  1  0.492  0.455  0.750  1.0
  Ca  Ca2  1  0.508  0.545  0.250  1.0
  Ca  Ca3  1  0.008  0.955  0.750  1.0
  Cr  Cr4  1  0.500  0.000  1.000  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  Cr  Cr6  1  1.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.923  0.521  0.750  1.0
  O  O9  1  0.423  0.979  0.250  1.0
  O  O10  1  0.577  0.021  0.750  1.0
  O  O11  1  0.077  0.479  0.250  1.0
  O  O12  1  0.712  0.297  0.460  1.0
  O  O13  1  0.212  0.203  0.540  1.0
  O  O14  1  0.788  0.797  0.040  1.0
  O  O15  1  0.288  0.703  0.960  1.0
  O  O16  1  0.712  0.297  0.040  1.0
  O  O17  1  0.212  0.203  0.960  1.0
  O  O18  1  0.288  0.703  0.540  1.0
  O  O19  1  0.788  0.797  0.460  1.0
[/CIF]
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The crystal structure described by CaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_CaCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.472
_cell_length_c   7.549
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.317
_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  0.992  0.045  0.250  1.0
  Ca  Ca1  1  0.492  0.455  0.750  1.0
  Ca  Ca2  1  0.508  0.545  0.250  1.0
  Ca  Ca3  1  0.008  0.955  0.750  1.0
  Cr  Cr4  1  0.500  0.000  1.000  1.0
  Cr  Cr5  1  0.000  0.500  0.000  1.0
  Cr  Cr6  1  1.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.923  0.521  0.750  1.0
  O  O9  1  0.423  0.979  0.250  1.0
  O  O10  1  0.577  0.021  0.750  1.0
  O  O11  1  0.077  0.479  0.250  1.0
  O  O12  1  0.712  0.297  0.460  1.0
  O  O13  1  0.212  0.203  0.540  1.0
  O  O14  1  0.788  0.797  0.040  1.0
  O  O15  1  0.288  0.703  0.960  1.0
  O  O16  1  0.712  0.297  0.040  1.0
  O  O17  1  0.212  0.203  0.960  1.0
  O  O18  1  0.288  0.703  0.540  1.0
  O  O19  1  0.788  0.797  0.460  1.0
[/CIF]
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