The crystal structure described by CaCr2O2 crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. Cr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and three equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing OCa3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCr2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.715
_cell_length_b   7.715
_cell_length_c   7.715
_cell_angle_alpha   125.433
_cell_angle_beta   125.433
_cell_angle_gamma   80.822
_symmetry_Int_Tables_number   1
_cell_volume   293.898
_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  0.875  0.125  0.250  1.0
  Ca  Ca1  1  0.875  0.625  0.750  1.0
  Ca  Ca2  1  0.375  0.125  0.250  1.0
  Ca  Ca3  1  0.875  0.125  0.750  1.0
  Cr  Cr4  1  0.484  0.204  0.720  1.0
  Cr  Cr5  1  0.484  0.764  0.280  1.0
  Cr  Cr6  1  0.514  0.734  0.780  1.0
  Cr  Cr7  1  0.266  0.486  0.220  1.0
  Cr  Cr8  1  0.266  0.046  0.780  1.0
  Cr  Cr9  1  0.954  0.734  0.220  1.0
  Cr  Cr10  1  0.236  0.516  0.720  1.0
  Cr  Cr11  1  0.796  0.516  0.280  1.0
  O  O12  1  0.665  0.418  0.754  1.0
  O  O13  1  0.665  0.911  0.246  1.0
  O  O14  1  0.661  0.915  0.746  1.0
  O  O15  1  0.085  0.339  0.254  1.0
  O  O16  1  0.085  0.832  0.746  1.0
  O  O17  1  0.168  0.915  0.254  1.0
  O  O18  1  0.089  0.335  0.754  1.0
  O  O19  1  0.582  0.335  0.246  1.0
[/CIF]
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The crystal structure described by CaCr2O2 crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to six equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. Cr(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. O(1) is bonded to three equivalent Ca(1) and three equivalent Cr(1) atoms to form a mixture of distorted corner and edge-sharing OCa3Cr3 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCr2O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.715
_cell_length_b   7.715
_cell_length_c   7.715
_cell_angle_alpha   125.433
_cell_angle_beta   125.433
_cell_angle_gamma   80.822
_symmetry_Int_Tables_number   1
_cell_volume   293.898
_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  0.875  0.125  0.250  1.0
  Ca  Ca1  1  0.875  0.625  0.750  1.0
  Ca  Ca2  1  0.375  0.125  0.250  1.0
  Ca  Ca3  1  0.875  0.125  0.750  1.0
  Cr  Cr4  1  0.484  0.204  0.720  1.0
  Cr  Cr5  1  0.484  0.764  0.280  1.0
  Cr  Cr6  1  0.514  0.734  0.780  1.0
  Cr  Cr7  1  0.266  0.486  0.220  1.0
  Cr  Cr8  1  0.266  0.046  0.780  1.0
  Cr  Cr9  1  0.954  0.734  0.220  1.0
  Cr  Cr10  1  0.236  0.516  0.720  1.0
  Cr  Cr11  1  0.796  0.516  0.280  1.0
  O  O12  1  0.665  0.418  0.754  1.0
  O  O13  1  0.665  0.911  0.246  1.0
  O  O14  1  0.661  0.915  0.746  1.0
  O  O15  1  0.085  0.339  0.254  1.0
  O  O16  1  0.085  0.832  0.746  1.0
  O  O17  1  0.168  0.915  0.254  1.0
  O  O18  1  0.089  0.335  0.754  1.0
  O  O19  1  0.582  0.335  0.246  1.0
[/CIF]
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