The material structure described by CaVO2 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 two equivalent V(2)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one V(2)O5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O5 trigonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids, edges with two equivalent V(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 V(2), and two equivalent V(1) atoms to form OCaV3 tetrahedra that share corners with two equivalent O(1)CaV3 tetrahedra, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, corners with four equivalent O(3)Ca3V2 trigonal bipyramids,  an edgeedge with one O(3)Ca3V2 trigonal bipyramid, and edges with two equivalent O(4)Ca3V2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(2), one V(1), and two equivalent V(2) atoms to form OCa2V3 trigonal bipyramids that share corners with four equivalent O(1)CaV3 tetrahedra, corners with four equivalent O(4)Ca3V2 trigonal bipyramids,  an edgeedge with one O(4)Ca3V2 trigonal bipyramid, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and edges with two equivalent O(3)Ca3V2 trigonal bipyramids. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent V(1) atoms to form distorted OCa3V2 trigonal bipyramids that share corners with four equivalent O(1)CaV3 tetrahedra, corners with three equivalent O(4)Ca3V2 trigonal bipyramids,  an edgeedge with one O(1)CaV3 tetrahedra,  an edgeedge with one O(4)Ca3V2 trigonal bipyramid, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and edges with two equivalent O(3)Ca3V2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent V(2) atoms to form distorted OCa3V2 trigonal bipyramids that share corners with three equivalent O(3)Ca3V2 trigonal bipyramids, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, edges with two equivalent O(1)CaV3 tetrahedra,  an edgeedge with one O(2)Ca2V3 trigonal bipyramid,  an edgeedge with one O(3)Ca3V2 trigonal bipyramid, and edges with two equivalent O(4)Ca3V2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.183
_cell_length_b   8.792
_cell_length_c   8.931
_cell_angle_alpha   85.090
_cell_angle_beta   79.815
_cell_angle_gamma   79.744
_symmetry_Int_Tables_number   1
_cell_volume   241.707
_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  0.902  0.262  0.927  1.0
  Ca  Ca1  1  0.098  0.738  0.073  1.0
  Ca  Ca2  1  0.306  0.081  0.302  1.0
  Ca  Ca3  1  0.694  0.919  0.698  1.0
  V  V4  1  0.324  0.599  0.753  1.0
  V  V5  1  0.067  0.256  0.600  1.0
  V  V6  1  0.933  0.744  0.400  1.0
  V  V7  1  0.676  0.401  0.247  1.0
  O  O8  1  0.091  0.552  0.269  1.0
  O  O9  1  0.328  0.782  0.569  1.0
  O  O10  1  0.672  0.218  0.431  1.0
  O  O11  1  0.909  0.448  0.731  1.0
  O  O12  1  0.697  0.732  0.879  1.0
  O  O13  1  0.532  0.166  0.759  1.0
  O  O14  1  0.303  0.268  0.121  1.0
  O  O15  1  0.468  0.834  0.241  1.0
[/CIF]
.
The material structure described by CaVO2 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 two equivalent V(2)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, edges with two equivalent Ca(1)O5 trigonal bipyramids, and  a faceface with one V(2)O5 trigonal bipyramid. In the second Ca site, Ca(2) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one Ca(1)O5 trigonal bipyramid, and edges with two equivalent V(1)O5 trigonal bipyramids. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(1)O5 trigonal bipyramids, edges with two equivalent V(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 V(2), and two equivalent V(1) atoms to form OCaV3 tetrahedra that share corners with two equivalent O(1)CaV3 tetrahedra, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, corners with four equivalent O(3)Ca3V2 trigonal bipyramids,  an edgeedge with one O(3)Ca3V2 trigonal bipyramid, and edges with two equivalent O(4)Ca3V2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(2), one V(1), and two equivalent V(2) atoms to form OCa2V3 trigonal bipyramids that share corners with four equivalent O(1)CaV3 tetrahedra, corners with four equivalent O(4)Ca3V2 trigonal bipyramids,  an edgeedge with one O(4)Ca3V2 trigonal bipyramid, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and edges with two equivalent O(3)Ca3V2 trigonal bipyramids. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent V(1) atoms to form distorted OCa3V2 trigonal bipyramids that share corners with four equivalent O(1)CaV3 tetrahedra, corners with three equivalent O(4)Ca3V2 trigonal bipyramids,  an edgeedge with one O(1)CaV3 tetrahedra,  an edgeedge with one O(4)Ca3V2 trigonal bipyramid, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and edges with two equivalent O(3)Ca3V2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Ca(2), two equivalent Ca(1), and two equivalent V(2) atoms to form distorted OCa3V2 trigonal bipyramids that share corners with three equivalent O(3)Ca3V2 trigonal bipyramids, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, edges with two equivalent O(1)CaV3 tetrahedra,  an edgeedge with one O(2)Ca2V3 trigonal bipyramid,  an edgeedge with one O(3)Ca3V2 trigonal bipyramid, and edges with two equivalent O(4)Ca3V2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.183
_cell_length_b   8.792
_cell_length_c   8.931
_cell_angle_alpha   85.090
_cell_angle_beta   79.815
_cell_angle_gamma   79.744
_symmetry_Int_Tables_number   1
_cell_volume   241.707
_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  0.902  0.262  0.927  1.0
  Ca  Ca1  1  0.098  0.738  0.073  1.0
  Ca  Ca2  1  0.306  0.081  0.302  1.0
  Ca  Ca3  1  0.694  0.919  0.698  1.0
  V  V4  1  0.324  0.599  0.753  1.0
  V  V5  1  0.067  0.256  0.600  1.0
  V  V6  1  0.933  0.744  0.400  1.0
  V  V7  1  0.676  0.401  0.247  1.0
  O  O8  1  0.091  0.552  0.269  1.0
  O  O9  1  0.328  0.782  0.569  1.0
  O  O10  1  0.672  0.218  0.431  1.0
  O  O11  1  0.909  0.448  0.731  1.0
  O  O12  1  0.697  0.732  0.879  1.0
  O  O13  1  0.532  0.166  0.759  1.0
  O  O14  1  0.303  0.268  0.121  1.0
  O  O15  1  0.468  0.834  0.241  1.0
[/CIF]
.