The structure described by CaV2O4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CaO6 pentagonal pyramids that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(1), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded to one Ca(2), one V(1), one V(3), and one V(4) atom to form OCaV3 trigonal pyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid,  a cornercorner with one O(6)Ca2V3 trigonal bipyramid,  a cornercorner with one O(7)Ca2V3 trigonal bipyramid,  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with three equivalent O(4)CaV3 trigonal pyramids,  an edgeedge with one O(5)Ca2V3 trigonal bipyramid,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid,  an edgeedge with one O(7)Ca2V3 trigonal bipyramid, and  an edgeedge with one O(8)Ca2V3 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Ca(2), one V(2), one V(3), and one V(4) atom to form OCaV3 trigonal pyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid,  a cornercorner with one O(6)Ca2V3 trigonal bipyramid,  a cornercorner with one O(7)Ca2V3 trigonal bipyramid,  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with three equivalent O(3)CaV3 trigonal pyramids,  an edgeedge with one O(5)Ca2V3 trigonal bipyramid,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid,  an edgeedge with one O(7)Ca2V3 trigonal bipyramid, and  an edgeedge with one O(8)Ca2V3 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(3) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(7)Ca2V3 trigonal bipyramid, corners with four equivalent O(6)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(7)Ca2V3 trigonal bipyramids, edges with two equivalent O(8)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(4) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with four equivalent O(5)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(7)Ca2V3 trigonal bipyramids, edges with two equivalent O(8)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(3) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid, corners with four equivalent O(8)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(6)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(4) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(6)Ca2V3 trigonal bipyramid, corners with four equivalent O(7)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(6)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.184
_cell_length_b   5.245
_cell_length_c   6.046
_cell_angle_alpha   89.241
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.619
_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  0.653  0.251  1.0
  Ca  Ca1  1  0.250  0.347  0.749  1.0
  Ca  Ca2  1  0.251  0.968  0.251  1.0
  Ca  Ca3  1  0.751  0.032  0.749  1.0
  V  V4  1  0.489  0.995  0.748  1.0
  V  V5  1  0.011  0.988  0.746  1.0
  V  V6  1  0.511  0.012  0.254  1.0
  V  V7  1  0.989  0.005  0.252  1.0
  V  V8  1  0.499  0.504  0.497  1.0
  V  V9  1  0.000  0.492  0.001  1.0
  V  V10  1  0.500  0.508  0.999  1.0
  V  V11  1  0.999  0.496  0.503  1.0
  O  O12  1  0.401  0.660  0.742  1.0
  O  O13  1  0.097  0.649  0.748  1.0
  O  O14  1  0.597  0.351  0.252  1.0
  O  O15  1  0.901  0.340  0.258  1.0
  O  O16  1  0.589  0.322  0.749  1.0
  O  O17  1  0.911  0.309  0.745  1.0
  O  O18  1  0.411  0.691  0.255  1.0
  O  O19  1  0.089  0.678  0.251  1.0
  O  O20  1  0.604  0.843  0.496  1.0
  O  O21  1  0.901  0.829  0.996  1.0
  O  O22  1  0.401  0.171  0.004  1.0
  O  O23  1  0.104  0.158  0.504  1.0
  O  O24  1  0.395  0.163  0.499  1.0
  O  O25  1  0.104  0.170  0.003  1.0
  O  O26  1  0.604  0.830  0.997  1.0
  O  O27  1  0.895  0.837  0.501  1.0
[/CIF]
.
The structure described by CaV2O4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CaO6 pentagonal pyramids that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. In the second V site, V(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Ca(1)O6 pentagonal pyramids, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and  an edgeedge with one Ca(1)O6 pentagonal pyramid. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form VO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(4)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. In the fourth V site, V(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ca(1)O6 pentagonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(1), one V(3), and one V(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded to one Ca(2), one V(1), one V(3), and one V(4) atom to form OCaV3 trigonal pyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid,  a cornercorner with one O(6)Ca2V3 trigonal bipyramid,  a cornercorner with one O(7)Ca2V3 trigonal bipyramid,  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with three equivalent O(4)CaV3 trigonal pyramids,  an edgeedge with one O(5)Ca2V3 trigonal bipyramid,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid,  an edgeedge with one O(7)Ca2V3 trigonal bipyramid, and  an edgeedge with one O(8)Ca2V3 trigonal bipyramid. In the fourth O site, O(4) is bonded to one Ca(2), one V(2), one V(3), and one V(4) atom to form OCaV3 trigonal pyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid,  a cornercorner with one O(6)Ca2V3 trigonal bipyramid,  a cornercorner with one O(7)Ca2V3 trigonal bipyramid,  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with three equivalent O(3)CaV3 trigonal pyramids,  an edgeedge with one O(5)Ca2V3 trigonal bipyramid,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid,  an edgeedge with one O(7)Ca2V3 trigonal bipyramid, and  an edgeedge with one O(8)Ca2V3 trigonal bipyramid. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(3) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(7)Ca2V3 trigonal bipyramid, corners with four equivalent O(6)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(7)Ca2V3 trigonal bipyramids, edges with two equivalent O(8)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(4) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(8)Ca2V3 trigonal bipyramid, corners with four equivalent O(5)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(7)Ca2V3 trigonal bipyramids, edges with two equivalent O(8)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(3) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(5)Ca2V3 trigonal bipyramid, corners with four equivalent O(8)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(6)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Ca(2), one V(1), one V(2), and one V(4) atom to form OCa2V3 trigonal bipyramids that share  a cornercorner with one O(6)Ca2V3 trigonal bipyramid, corners with four equivalent O(7)Ca2V3 trigonal bipyramids,  a cornercorner with one O(3)CaV3 trigonal pyramid,  a cornercorner with one O(4)CaV3 trigonal pyramid, edges with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(6)Ca2V3 trigonal bipyramids,  an edgeedge with one O(3)CaV3 trigonal pyramid, and  an edgeedge with one O(4)CaV3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.184
_cell_length_b   5.245
_cell_length_c   6.046
_cell_angle_alpha   89.241
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.619
_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  0.653  0.251  1.0
  Ca  Ca1  1  0.250  0.347  0.749  1.0
  Ca  Ca2  1  0.251  0.968  0.251  1.0
  Ca  Ca3  1  0.751  0.032  0.749  1.0
  V  V4  1  0.489  0.995  0.748  1.0
  V  V5  1  0.011  0.988  0.746  1.0
  V  V6  1  0.511  0.012  0.254  1.0
  V  V7  1  0.989  0.005  0.252  1.0
  V  V8  1  0.499  0.504  0.497  1.0
  V  V9  1  0.000  0.492  0.001  1.0
  V  V10  1  0.500  0.508  0.999  1.0
  V  V11  1  0.999  0.496  0.503  1.0
  O  O12  1  0.401  0.660  0.742  1.0
  O  O13  1  0.097  0.649  0.748  1.0
  O  O14  1  0.597  0.351  0.252  1.0
  O  O15  1  0.901  0.340  0.258  1.0
  O  O16  1  0.589  0.322  0.749  1.0
  O  O17  1  0.911  0.309  0.745  1.0
  O  O18  1  0.411  0.691  0.255  1.0
  O  O19  1  0.089  0.678  0.251  1.0
  O  O20  1  0.604  0.843  0.496  1.0
  O  O21  1  0.901  0.829  0.996  1.0
  O  O22  1  0.401  0.171  0.004  1.0
  O  O23  1  0.104  0.158  0.504  1.0
  O  O24  1  0.395  0.163  0.499  1.0
  O  O25  1  0.104  0.170  0.003  1.0
  O  O26  1  0.604  0.830  0.997  1.0
  O  O27  1  0.895  0.837  0.501  1.0
[/CIF]
.