The structure described by CaCrO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cr site, Cr(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Ca(1)O5 trigonal bipyramids, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one Ca(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Cr(2), and two equivalent Cr(1) atoms to form distorted OCaCr3 tetrahedra that share corners with two equivalent O(1)CaCr3 tetrahedra,  a cornercorner with one O(4)Ca2Cr3 trigonal bipyramid, corners with four equivalent O(3)Ca3Cr2 trigonal bipyramids,  an edgeedge with one O(3)Ca3Cr2 trigonal bipyramid, and edges with two equivalent O(4)Ca2Cr3 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cr(1) atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with four equivalent O(1)CaCr3 tetrahedra, corners with two equivalent O(4)Ca2Cr3 trigonal bipyramids,  an edgeedge with one O(1)CaCr3 tetrahedra,  an edgeedge with one O(4)Ca2Cr3 trigonal bipyramid, and edges with two equivalent O(3)Ca3Cr2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Cr(2) atoms to form distorted OCa2Cr3 trigonal bipyramids that share  a cornercorner with one O(1)CaCr3 tetrahedra, corners with two equivalent O(3)Ca3Cr2 trigonal bipyramids, edges with two equivalent O(1)CaCr3 tetrahedra,  an edgeedge with one O(3)Ca3Cr2 trigonal bipyramid, and edges with four equivalent O(4)Ca2Cr3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.254
_cell_length_b   9.254
_cell_length_c   9.524
_cell_angle_alpha   66.322
_cell_angle_beta   66.322
_cell_angle_gamma   19.276
_symmetry_Int_Tables_number   1
_cell_volume   245.909
_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  0.672  0.672  0.292  1.0
  Ca  Ca1  1  0.328  0.328  0.708  1.0
  Ca  Ca2  1  0.986  0.986  0.301  1.0
  Ca  Ca3  1  0.014  0.014  0.699  1.0
  Cr  Cr4  1  0.354  0.354  0.003  1.0
  Cr  Cr5  1  0.812  0.812  0.362  1.0
  Cr  Cr6  1  0.188  0.188  0.638  1.0
  Cr  Cr7  1  0.646  0.646  0.997  1.0
  O  O8  1  0.184  0.184  0.850  1.0
  O  O9  1  0.610  0.610  0.662  1.0
  O  O10  1  0.390  0.390  0.338  1.0
  O  O11  1  0.816  0.816  0.150  1.0
  O  O12  1  0.876  0.876  0.837  1.0
  O  O13  1  0.228  0.228  0.405  1.0
  O  O14  1  0.124  0.124  0.163  1.0
  O  O15  1  0.772  0.772  0.595  1.0
[/CIF]
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The structure described by CaCrO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-62°. In the second Ca site, Ca(2) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cr site, Cr(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Ca(1)O5 trigonal bipyramids, edges with four equivalent Cr(2)O6 octahedra, and  a faceface with one Ca(1)O5 trigonal bipyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Cr(2), and two equivalent Cr(1) atoms to form distorted OCaCr3 tetrahedra that share corners with two equivalent O(1)CaCr3 tetrahedra,  a cornercorner with one O(4)Ca2Cr3 trigonal bipyramid, corners with four equivalent O(3)Ca3Cr2 trigonal bipyramids,  an edgeedge with one O(3)Ca3Cr2 trigonal bipyramid, and edges with two equivalent O(4)Ca2Cr3 trigonal bipyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Ca(2) and two equivalent Cr(2) atoms. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cr(1) atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with four equivalent O(1)CaCr3 tetrahedra, corners with two equivalent O(4)Ca2Cr3 trigonal bipyramids,  an edgeedge with one O(1)CaCr3 tetrahedra,  an edgeedge with one O(4)Ca2Cr3 trigonal bipyramid, and edges with two equivalent O(3)Ca3Cr2 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent Cr(2) atoms to form distorted OCa2Cr3 trigonal bipyramids that share  a cornercorner with one O(1)CaCr3 tetrahedra, corners with two equivalent O(3)Ca3Cr2 trigonal bipyramids, edges with two equivalent O(1)CaCr3 tetrahedra,  an edgeedge with one O(3)Ca3Cr2 trigonal bipyramid, and edges with four equivalent O(4)Ca2Cr3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.254
_cell_length_b   9.254
_cell_length_c   9.524
_cell_angle_alpha   66.322
_cell_angle_beta   66.322
_cell_angle_gamma   19.276
_symmetry_Int_Tables_number   1
_cell_volume   245.909
_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  0.672  0.672  0.292  1.0
  Ca  Ca1  1  0.328  0.328  0.708  1.0
  Ca  Ca2  1  0.986  0.986  0.301  1.0
  Ca  Ca3  1  0.014  0.014  0.699  1.0
  Cr  Cr4  1  0.354  0.354  0.003  1.0
  Cr  Cr5  1  0.812  0.812  0.362  1.0
  Cr  Cr6  1  0.188  0.188  0.638  1.0
  Cr  Cr7  1  0.646  0.646  0.997  1.0
  O  O8  1  0.184  0.184  0.850  1.0
  O  O9  1  0.610  0.610  0.662  1.0
  O  O10  1  0.390  0.390  0.338  1.0
  O  O11  1  0.816  0.816  0.150  1.0
  O  O12  1  0.876  0.876  0.837  1.0
  O  O13  1  0.228  0.228  0.405  1.0
  O  O14  1  0.124  0.124  0.163  1.0
  O  O15  1  0.772  0.772  0.595  1.0
[/CIF]
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