The material structure described by CaCrO2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, edges with three equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with three equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the second Ca site, Ca(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Cr(1)O5 square pyramid, edges with three equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with two equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with two equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the second Cr site, Cr(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent Cr(1) atoms to form OCa3Cr2 square pyramids that share corners with two equivalent O(3)Ca5Cr octahedra, corners with two equivalent O(2)CaCr4 square pyramids, corners with three equivalent O(4)Ca3Cr2 square pyramids, edges with three equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(2)CaCr4 square pyramid, and edges with four equivalent O(1)Ca3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to one Ca(2), two equivalent Cr(1), and two equivalent Cr(2) atoms to form OCaCr4 square pyramids that share  a cornercorner with one O(3)Ca5Cr octahedra, corners with two equivalent O(1)Ca3Cr2 square pyramids, corners with four equivalent O(4)Ca3Cr2 square pyramids, edges with two equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(1)Ca3Cr2 square pyramid,  an edgeedge with one O(4)Ca3Cr2 square pyramid, and edges with two equivalent O(2)CaCr4 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cr(1) atom to form distorted OCa5Cr octahedra that share  a cornercorner with one O(2)CaCr4 square pyramid, corners with two equivalent O(1)Ca3Cr2 square pyramids, corners with two equivalent O(4)Ca3Cr2 square pyramids, edges with four equivalent O(3)Ca5Cr octahedra, edges with two equivalent O(2)CaCr4 square pyramids, edges with three equivalent O(1)Ca3Cr2 square pyramids, and edges with three equivalent O(4)Ca3Cr2 square pyramids. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Cr(2) atoms to form OCa3Cr2 square pyramids that share corners with two equivalent O(3)Ca5Cr octahedra, corners with three equivalent O(1)Ca3Cr2 square pyramids, corners with four equivalent O(2)CaCr4 square pyramids, edges with three equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(2)CaCr4 square pyramid, and edges with two equivalent O(4)Ca3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the CIF card [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   8.269
_cell_length_c   8.502
_cell_angle_alpha   83.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.348
_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  0.750  0.426  0.180  1.0
  Ca  Ca1  1  0.250  0.574  0.820  1.0
  Ca  Ca2  1  0.750  0.686  0.459  1.0
  Ca  Ca3  1  0.250  0.314  0.541  1.0
  Cr  Cr4  1  0.750  0.214  0.895  1.0
  Cr  Cr5  1  0.250  0.056  0.298  1.0
  Cr  Cr6  1  0.750  0.944  0.702  1.0
  Cr  Cr7  1  0.250  0.786  0.105  1.0
  O  O8  1  0.750  0.675  0.995  1.0
  O  O9  1  0.250  0.103  0.767  1.0
  O  O10  1  0.750  0.897  0.233  1.0
  O  O11  1  0.250  0.325  0.005  1.0
  O  O12  1  0.750  0.462  0.665  1.0
  O  O13  1  0.750  0.191  0.375  1.0
  O  O14  1  0.250  0.538  0.335  1.0
  O  O15  1  0.250  0.809  0.625  1.0
[/CIF]
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The material structure described by CaCrO2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form CaO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with two equivalent Cr(1)O5 square pyramids, edges with three equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with three equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the second Ca site, Ca(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra,  a cornercorner with one Cr(1)O5 square pyramid, edges with three equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with two equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CrO5 square pyramids that share  a cornercorner with one Ca(2)O6 octahedra, corners with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with three equivalent Ca(1)O6 octahedra, and edges with two equivalent Cr(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the second Cr site, Cr(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and two equivalent Cr(1) atoms to form OCa3Cr2 square pyramids that share corners with two equivalent O(3)Ca5Cr octahedra, corners with two equivalent O(2)CaCr4 square pyramids, corners with three equivalent O(4)Ca3Cr2 square pyramids, edges with three equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(2)CaCr4 square pyramid, and edges with four equivalent O(1)Ca3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O site, O(2) is bonded to one Ca(2), two equivalent Cr(1), and two equivalent Cr(2) atoms to form OCaCr4 square pyramids that share  a cornercorner with one O(3)Ca5Cr octahedra, corners with two equivalent O(1)Ca3Cr2 square pyramids, corners with four equivalent O(4)Ca3Cr2 square pyramids, edges with two equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(1)Ca3Cr2 square pyramid,  an edgeedge with one O(4)Ca3Cr2 square pyramid, and edges with two equivalent O(2)CaCr4 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O site, O(3) is bonded to two equivalent Ca(1), three equivalent Ca(2), and one Cr(1) atom to form distorted OCa5Cr octahedra that share  a cornercorner with one O(2)CaCr4 square pyramid, corners with two equivalent O(1)Ca3Cr2 square pyramids, corners with two equivalent O(4)Ca3Cr2 square pyramids, edges with four equivalent O(3)Ca5Cr octahedra, edges with two equivalent O(2)CaCr4 square pyramids, edges with three equivalent O(1)Ca3Cr2 square pyramids, and edges with three equivalent O(4)Ca3Cr2 square pyramids. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Cr(2) atoms to form OCa3Cr2 square pyramids that share corners with two equivalent O(3)Ca5Cr octahedra, corners with three equivalent O(1)Ca3Cr2 square pyramids, corners with four equivalent O(2)CaCr4 square pyramids, edges with three equivalent O(3)Ca5Cr octahedra,  an edgeedge with one O(2)CaCr4 square pyramid, and edges with two equivalent O(4)Ca3Cr2 square pyramids. The corner-sharing octahedral tilt angles are 9°. is represented by the CIF card [CIF]
data_CaCrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.112
_cell_length_b   8.269
_cell_length_c   8.502
_cell_angle_alpha   83.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.348
_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  0.750  0.426  0.180  1.0
  Ca  Ca1  1  0.250  0.574  0.820  1.0
  Ca  Ca2  1  0.750  0.686  0.459  1.0
  Ca  Ca3  1  0.250  0.314  0.541  1.0
  Cr  Cr4  1  0.750  0.214  0.895  1.0
  Cr  Cr5  1  0.250  0.056  0.298  1.0
  Cr  Cr6  1  0.750  0.944  0.702  1.0
  Cr  Cr7  1  0.250  0.786  0.105  1.0
  O  O8  1  0.750  0.675  0.995  1.0
  O  O9  1  0.250  0.103  0.767  1.0
  O  O10  1  0.750  0.897  0.233  1.0
  O  O11  1  0.250  0.325  0.005  1.0
  O  O12  1  0.750  0.462  0.665  1.0
  O  O13  1  0.750  0.191  0.375  1.0
  O  O14  1  0.250  0.538  0.335  1.0
  O  O15  1  0.250  0.809  0.625  1.0
[/CIF]
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