The compound described by CaV2O4 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with two equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent V(1)O6 octahedra, and edges with three equivalent Ca(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-62°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent V(2)O6 octahedra, edges with two equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one Ca(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-62°. 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 trigonal pyramids that share  a cornercorner with one O(4)Ca2V3 square pyramid, corners with two equivalent O(3)Ca2V3 square pyramids, corners with two equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(4)Ca2V3 square pyramids, and edges with three equivalent O(3)Ca2V3 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent V(1) atoms to form OCa2V3 square pyramids that share corners with two equivalent O(4)Ca2V3 square pyramids, corners with two equivalent O(1)CaV3 trigonal pyramids,  an edgeedge with one O(4)Ca2V3 square pyramid, edges with four equivalent O(3)Ca2V3 square pyramids, and edges with three equivalent O(1)CaV3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(3)Ca2V3 square pyramids,  a cornercorner with one O(1)CaV3 trigonal pyramid,  an edgeedge with one O(3)Ca2V3 square pyramid, edges with four equivalent O(4)Ca2V3 square pyramids, and edges with two equivalent O(1)CaV3 trigonal pyramids. is represented by the CIF card [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.044
_cell_length_b   7.044
_cell_length_c   9.386
_cell_angle_alpha   55.536
_cell_angle_beta   55.536
_cell_angle_gamma   26.055
_symmetry_Int_Tables_number   1
_cell_volume   166.511
_cell_formula_units_Z   2
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  0.652  0.652  0.827  1.0
  Ca  Ca1  1  0.348  0.348  0.173  1.0
  V  V2  1  0.362  0.362  0.824  1.0
  V  V3  1  0.865  0.865  0.468  1.0
  V  V4  1  0.135  0.135  0.532  1.0
  V  V5  1  0.638  0.638  0.176  1.0
  O  O6  1  0.134  0.134  0.316  1.0
  O  O7  1  0.539  0.539  0.699  1.0
  O  O8  1  0.461  0.461  0.301  1.0
  O  O9  1  0.866  0.866  0.684  1.0
  O  O10  1  0.834  0.834  0.003  1.0
  O  O11  1  0.239  0.239  0.617  1.0
  O  O12  1  0.166  0.166  0.997  1.0
  O  O13  1  0.761  0.761  0.383  1.0
[/CIF]
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The compound described by CaV2O4 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent V(1)O6 octahedra, edges with two equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent V(1)O6 octahedra, and edges with three equivalent Ca(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 51-62°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent Ca(1)O6 pentagonal pyramids, edges with four equivalent V(2)O6 octahedra, edges with two equivalent Ca(1)O6 pentagonal pyramids, and  a faceface with one Ca(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-62°. 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 trigonal pyramids that share  a cornercorner with one O(4)Ca2V3 square pyramid, corners with two equivalent O(3)Ca2V3 square pyramids, corners with two equivalent O(1)CaV3 trigonal pyramids, edges with two equivalent O(4)Ca2V3 square pyramids, and edges with three equivalent O(3)Ca2V3 square pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent V(1) atoms to form OCa2V3 square pyramids that share corners with two equivalent O(4)Ca2V3 square pyramids, corners with two equivalent O(1)CaV3 trigonal pyramids,  an edgeedge with one O(4)Ca2V3 square pyramid, edges with four equivalent O(3)Ca2V3 square pyramids, and edges with three equivalent O(1)CaV3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and three equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(3)Ca2V3 square pyramids,  a cornercorner with one O(1)CaV3 trigonal pyramid,  an edgeedge with one O(3)Ca2V3 square pyramid, edges with four equivalent O(4)Ca2V3 square pyramids, and edges with two equivalent O(1)CaV3 trigonal pyramids. is represented by the CIF card [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.044
_cell_length_b   7.044
_cell_length_c   9.386
_cell_angle_alpha   55.536
_cell_angle_beta   55.536
_cell_angle_gamma   26.055
_symmetry_Int_Tables_number   1
_cell_volume   166.511
_cell_formula_units_Z   2
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  0.652  0.652  0.827  1.0
  Ca  Ca1  1  0.348  0.348  0.173  1.0
  V  V2  1  0.362  0.362  0.824  1.0
  V  V3  1  0.865  0.865  0.468  1.0
  V  V4  1  0.135  0.135  0.532  1.0
  V  V5  1  0.638  0.638  0.176  1.0
  O  O6  1  0.134  0.134  0.316  1.0
  O  O7  1  0.539  0.539  0.699  1.0
  O  O8  1  0.461  0.461  0.301  1.0
  O  O9  1  0.866  0.866  0.684  1.0
  O  O10  1  0.834  0.834  0.003  1.0
  O  O11  1  0.239  0.239  0.617  1.0
  O  O12  1  0.166  0.166  0.997  1.0
  O  O13  1  0.761  0.761  0.383  1.0
[/CIF]
.