The material structure described by CaCrO2 crystallizes in the triclinic P-1 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 Ca(2)O4 tetrahedra, corners with two equivalent Cr(2)O5 trigonal bipyramids, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one Cr(2)O5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form CaO4 tetrahedra that share corners with two equivalent Ca(2)O4 tetrahedra, corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent Cr(2)O5 trigonal bipyramids, and  an edgeedge with one Cr(2)O5 trigonal bipyramid. 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 two equivalent O(4) atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids,  an edgeedge with one Ca(2)O4 tetrahedra, edges with two equivalent Cr(2)O5 trigonal bipyramids, 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, 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)Ca3Cr2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 three equivalent O(4)Ca3Cr2 trigonal bipyramids,  an edgeedge with one O(1)CaCr3 tetrahedra,  an edgeedge with one O(4)Ca3Cr2 trigonal bipyramid, and edges with two equivalent O(3)Ca3Cr2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cr(2) atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with three 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 two equivalent O(4)Ca3Cr2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.109
_cell_length_b   8.965
_cell_length_c   9.335
_cell_angle_alpha   85.601
_cell_angle_beta   80.524
_cell_angle_gamma   80.381
_symmetry_Int_Tables_number   1
_cell_volume   252.701
_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  0.840  0.239  0.569  1.0
  Ca  Ca1  1  0.160  0.761  0.431  1.0
  Ca  Ca2  1  0.589  0.127  0.191  1.0
  Ca  Ca3  1  0.411  0.873  0.809  1.0
  Cr  Cr4  1  0.125  0.555  0.700  1.0
  Cr  Cr5  1  0.712  0.194  0.877  1.0
  Cr  Cr6  1  0.288  0.806  0.123  1.0
  Cr  Cr7  1  0.875  0.445  0.300  1.0
  O  O8  1  0.325  0.585  0.265  1.0
  O  O9  1  0.861  0.809  0.972  1.0
  O  O10  1  0.139  0.191  0.028  1.0
  O  O11  1  0.675  0.415  0.735  1.0
  O  O12  1  0.589  0.710  0.623  1.0
  O  O13  1  0.320  0.121  0.727  1.0
  O  O14  1  0.411  0.290  0.377  1.0
  O  O15  1  0.680  0.879  0.273  1.0
[/CIF]
.
The material structure described by CaCrO2 crystallizes in the triclinic P-1 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 Ca(2)O4 tetrahedra, corners with two equivalent Cr(2)O5 trigonal bipyramids, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one Cr(2)O5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form CaO4 tetrahedra that share corners with two equivalent Ca(2)O4 tetrahedra, corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent Cr(2)O5 trigonal bipyramids, and  an edgeedge with one Cr(2)O5 trigonal bipyramid. 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 two equivalent O(4) atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids,  an edgeedge with one Ca(2)O4 tetrahedra, edges with two equivalent Cr(2)O5 trigonal bipyramids, 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, 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)Ca3Cr2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like 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 three equivalent O(4)Ca3Cr2 trigonal bipyramids,  an edgeedge with one O(1)CaCr3 tetrahedra,  an edgeedge with one O(4)Ca3Cr2 trigonal bipyramid, and edges with two equivalent O(3)Ca3Cr2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent Cr(2) atoms to form distorted OCa3Cr2 trigonal bipyramids that share corners with three 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 two equivalent O(4)Ca3Cr2 trigonal bipyramids. is represented by the CIF file [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.109
_cell_length_b   8.965
_cell_length_c   9.335
_cell_angle_alpha   85.601
_cell_angle_beta   80.524
_cell_angle_gamma   80.381
_symmetry_Int_Tables_number   1
_cell_volume   252.701
_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  0.840  0.239  0.569  1.0
  Ca  Ca1  1  0.160  0.761  0.431  1.0
  Ca  Ca2  1  0.589  0.127  0.191  1.0
  Ca  Ca3  1  0.411  0.873  0.809  1.0
  Cr  Cr4  1  0.125  0.555  0.700  1.0
  Cr  Cr5  1  0.712  0.194  0.877  1.0
  Cr  Cr6  1  0.288  0.806  0.123  1.0
  Cr  Cr7  1  0.875  0.445  0.300  1.0
  O  O8  1  0.325  0.585  0.265  1.0
  O  O9  1  0.861  0.809  0.972  1.0
  O  O10  1  0.139  0.191  0.028  1.0
  O  O11  1  0.675  0.415  0.735  1.0
  O  O12  1  0.589  0.710  0.623  1.0
  O  O13  1  0.320  0.121  0.727  1.0
  O  O14  1  0.411  0.290  0.377  1.0
  O  O15  1  0.680  0.879  0.273  1.0
[/CIF]
.