The compound described by CaVO2 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 V(1)O5 square pyramids, corners with four equivalent Ca(2)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 square pyramid, 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 to one O(3), one O(4), and two equivalent O(2) atoms to form distorted 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 V(2)O5 trigonal bipyramids, edges with two equivalent V(1)O5 square pyramids, and  an edgeedge with one V(2)O5 trigonal bipyramid. 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 square pyramids that share corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent V(1)O5 square pyramids, edges with two equivalent Ca(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. 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 VO5 trigonal bipyramids that share corners with four equivalent V(1)O5 square pyramids, 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 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 distorted OCaV3 trigonal pyramids that share corners with four equivalent O(3)Ca3V2 square pyramids, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, corners with two equivalent O(1)CaV3 trigonal pyramids, and  an edgeedge with one O(3)Ca3V2 square pyramid. 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 distorted OCa2V3 trigonal bipyramids that share corners with four equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(3)Ca3V2 square pyramids, and edges with two equivalent O(2)Ca2V3 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 OCa3V2 square pyramids that share corners with four equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(3)Ca3V2 square pyramids, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and  an edgeedge with one O(1)CaV3 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.632
_cell_length_b   8.632
_cell_length_c   11.710
_cell_angle_alpha   48.549
_cell_angle_beta   48.549
_cell_angle_gamma   20.949
_symmetry_Int_Tables_number   1
_cell_volume   230.664
_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  0.694  0.694  0.206  1.0
  Ca  Ca1  1  0.306  0.306  0.794  1.0
  Ca  Ca2  1  0.931  0.931  0.419  1.0
  Ca  Ca3  1  0.069  0.069  0.581  1.0
  V  V4  1  0.431  0.431  0.915  1.0
  V  V5  1  0.826  0.826  0.281  1.0
  V  V6  1  0.174  0.174  0.719  1.0
  V  V7  1  0.569  0.569  0.085  1.0
  O  O8  1  0.117  0.117  0.941  1.0
  O  O9  1  0.585  0.585  0.714  1.0
  O  O10  1  0.415  0.415  0.286  1.0
  O  O11  1  0.883  0.883  0.059  1.0
  O  O12  1  0.890  0.890  0.833  1.0
  O  O13  1  0.219  0.219  0.330  1.0
  O  O14  1  0.110  0.110  0.167  1.0
  O  O15  1  0.781  0.781  0.670  1.0
[/CIF]
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The compound described by CaVO2 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 V(1)O5 square pyramids, corners with four equivalent Ca(2)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 square pyramid, 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 to one O(3), one O(4), and two equivalent O(2) atoms to form distorted 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 V(2)O5 trigonal bipyramids, edges with two equivalent V(1)O5 square pyramids, and  an edgeedge with one V(2)O5 trigonal bipyramid. 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 square pyramids that share corners with four equivalent Ca(1)O5 trigonal bipyramids, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent V(1)O5 square pyramids, edges with two equivalent Ca(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. 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 VO5 trigonal bipyramids that share corners with four equivalent V(1)O5 square pyramids, 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 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 distorted OCaV3 trigonal pyramids that share corners with four equivalent O(3)Ca3V2 square pyramids, corners with four equivalent O(2)Ca2V3 trigonal bipyramids, corners with two equivalent O(1)CaV3 trigonal pyramids, and  an edgeedge with one O(3)Ca3V2 square pyramid. 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 distorted OCa2V3 trigonal bipyramids that share corners with four equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(3)Ca3V2 square pyramids, and edges with two equivalent O(2)Ca2V3 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 OCa3V2 square pyramids that share corners with four equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(3)Ca3V2 square pyramids, edges with two equivalent O(2)Ca2V3 trigonal bipyramids, and  an edgeedge with one O(1)CaV3 trigonal pyramid. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.632
_cell_length_b   8.632
_cell_length_c   11.710
_cell_angle_alpha   48.549
_cell_angle_beta   48.549
_cell_angle_gamma   20.949
_symmetry_Int_Tables_number   1
_cell_volume   230.664
_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  0.694  0.694  0.206  1.0
  Ca  Ca1  1  0.306  0.306  0.794  1.0
  Ca  Ca2  1  0.931  0.931  0.419  1.0
  Ca  Ca3  1  0.069  0.069  0.581  1.0
  V  V4  1  0.431  0.431  0.915  1.0
  V  V5  1  0.826  0.826  0.281  1.0
  V  V6  1  0.174  0.174  0.719  1.0
  V  V7  1  0.569  0.569  0.085  1.0
  O  O8  1  0.117  0.117  0.941  1.0
  O  O9  1  0.585  0.585  0.714  1.0
  O  O10  1  0.415  0.415  0.286  1.0
  O  O11  1  0.883  0.883  0.059  1.0
  O  O12  1  0.890  0.890  0.833  1.0
  O  O13  1  0.219  0.219  0.330  1.0
  O  O14  1  0.110  0.110  0.167  1.0
  O  O15  1  0.781  0.781  0.670  1.0
[/CIF]
.