The compound described by CaV4O6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(8), two equivalent O(1), and two equivalent O(12) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second V site, V(2) is bonded to one O(1), one O(4), two equivalent O(11), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. In the third V site, V(3) is bonded to one O(2), one O(4), two equivalent O(10), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the fourth V site, V(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the fifth V site, V(5) is bonded to one O(6), one O(9), two equivalent O(10), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth V site, V(6) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh V site, V(7) is bonded to one O(12), one O(7), two equivalent O(1), and two equivalent O(11) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the eighth V site, V(8) is bonded to one O(1), one O(3), two equivalent O(12), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one V(2), one V(8), two equivalent V(1), and two equivalent V(7) atoms to form OV6 octahedra that share corners with two equivalent O(11)CaV5 octahedra, corners with two equivalent O(12)CaV5 octahedra,  a cornercorner with one O(3)Ca2V2 tetrahedra,  a cornercorner with one O(4)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(11)CaV5 octahedra, edges with three equivalent O(12)CaV5 octahedra, edges with two equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(8)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one V(3), one V(4), two equivalent V(5), and two equivalent V(6) atoms to form OV6 octahedra that share corners with two equivalent O(10)CaV5 square pyramids, corners with two equivalent O(9)CaV5 square pyramids,  a cornercorner with one O(3)Ca2V2 tetrahedra,  a cornercorner with one O(4)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with two equivalent O(6)Ca2V3 square pyramids, edges with three equivalent O(10)CaV5 square pyramids, edges with three equivalent O(9)CaV5 square pyramids, and edges with two equivalent O(5)Ca2V3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one V(4), and one V(8) atom to form distorted OCa2V2 tetrahedra that share  a cornercorner with one O(1)V6 octahedra,  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(3)Ca2V2 tetrahedra, corners with four equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(12)CaV5 octahedra,  an edgeedge with one O(8)Ca2V3 square pyramid, edges with two equivalent O(9)CaV5 square pyramids, and  an edgeedge with one O(5)Ca2V3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one V(2), and one V(3) atom to form distorted OCa2V2 tetrahedra that share  a cornercorner with one O(1)V6 octahedra,  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(6)Ca2V3 square pyramids, corners with four equivalent O(7)Ca2V3 square pyramids, corners with two equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(11)CaV5 octahedra,  an edgeedge with one O(6)Ca2V3 square pyramid,  an edgeedge with one O(7)Ca2V3 square pyramid, and edges with two equivalent O(10)CaV5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one V(6), and two equivalent V(4) atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent O(12)CaV5 octahedra,  a cornercorner with one O(10)CaV5 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(9)CaV5 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra,  an edgeedge with one O(8)Ca2V3 square pyramid, edges with three equivalent O(9)CaV5 square pyramids,  an edgeedge with one O(3)Ca2V2 tetrahedra, and edges with two equivalent O(5)Ca2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), one V(5), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(11)CaV5 octahedra,  a cornercorner with one O(9)CaV5 square pyramid, corners with two equivalent O(7)Ca2V3 square pyramids, corners with two equivalent O(10)CaV5 square pyramids, corners with four equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra,  an edgeedge with one O(7)Ca2V3 square pyramid, edges with two equivalent O(6)Ca2V3 square pyramids, edges with three equivalent O(10)CaV5 square pyramids, and  an edgeedge with one O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one V(7), and two equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(12)CaV5 octahedra, corners with two equivalent O(11)CaV5 octahedra, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(10)CaV5 square pyramids, corners with four equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(11)CaV5 octahedra,  an edgeedge with one O(6)Ca2V3 square pyramid, edges with two equivalent O(7)Ca2V3 square pyramids, and  an edgeedge with one O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(8) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(11)CaV5 octahedra, corners with two equivalent O(12)CaV5 octahedra, corners with two equivalent O(9)CaV5 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(12)CaV5 octahedra, edges with two equivalent O(8)Ca2V3 square pyramids,  an edgeedge with one O(3)Ca2V2 tetrahedra, and  an edgeedge with one O(5)Ca2V3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-12°. In the ninth O site, O(9) is bonded to one Ca(1), one V(5), two equivalent V(4), and two equivalent V(6) atoms to form distorted OCaV5 square pyramids that share  a cornercorner with one O(12)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra,  a cornercorner with one O(6)Ca2V3 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with three equivalent O(2)V6 octahedra, edges with two equivalent O(10)CaV5 square pyramids, edges with two equivalent O(9)CaV5 square pyramids, edges with two equivalent O(3)Ca2V2 tetrahedra, and edges with three equivalent O(5)Ca2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-52°. In the tenth O site, O(10) is bonded to one Ca(2), one V(6), two equivalent V(3), and two equivalent V(5) atoms to form distorted OCaV5 square pyramids that share  a cornercorner with one O(11)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(7)Ca2V3 square pyramids,  a cornercorner with one O(5)Ca2V3 trigonal bipyramid, edges with three equivalent O(2)V6 octahedra, edges with two equivalent O(10)CaV5 square pyramids, edges with two equivalent O(9)CaV5 square pyramids, edges with three equivalent O(6)Ca2V3 square pyramids, and edges with two equivalent O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the eleventh O site, O(11) is bonded to one Ca(2), one V(1), two equivalent V(2), and two equivalent V(7) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(1)V6 octahedra,  a cornercorner with one O(8)Ca2V3 square pyramid,  a cornercorner with one O(10)CaV5 square pyramid, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(7)Ca2V3 square pyramids, edges with two equivalent O(11)CaV5 octahedra, edges with two equivalent O(12)CaV5 octahedra, edges with three equivalent O(1)V6 octahedra, edges with three equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the twelfth O site, O(12) is bonded to one Ca(1), one V(7), two equivalent V(1), and two equivalent V(8) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(1)V6 octahedra,  a cornercorner with one O(7)Ca2V3 square pyramid,  a cornercorner with one O(9)CaV5 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(11)CaV5 octahedra, edges with two equivalent O(12)CaV5 octahedra, edges with three equivalent O(1)V6 octahedra, edges with three equivalent O(8)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.079
_cell_length_b   5.307
_cell_length_c   15.525
_cell_angle_alpha   89.323
_cell_angle_beta   90.000
_cell_angle_gamma   73.138
_symmetry_Int_Tables_number   1
_cell_volume   242.720
_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  0.350  0.300  0.748  1.0
  Ca  Ca1  1  0.650  0.700  0.252  1.0
  V  V2  1  0.862  0.276  0.542  1.0
  V  V3  1  0.403  0.195  0.366  1.0
  V  V4  1  0.400  0.199  0.135  1.0
  V  V5  1  0.599  0.803  0.870  1.0
  V  V6  1  0.135  0.729  0.045  1.0
  V  V7  1  0.865  0.270  0.955  1.0
  V  V8  1  0.138  0.724  0.457  1.0
  V  V9  1  0.601  0.799  0.636  1.0
  O  O10  1  0.497  0.006  0.497  1.0
  O  O11  1  0.495  0.010  0.004  1.0
  O  O12  1  0.681  0.637  0.748  1.0
  O  O13  1  0.321  0.359  0.249  1.0
  O  O14  1  0.967  0.065  0.841  1.0
  O  O15  1  0.029  0.943  0.159  1.0
  O  O16  1  0.029  0.941  0.341  1.0
  O  O17  1  0.971  0.057  0.657  1.0
  O  O18  1  0.230  0.541  0.917  1.0
  O  O19  1  0.777  0.446  0.085  1.0
  O  O20  1  0.777  0.447  0.411  1.0
  O  O21  1  0.224  0.551  0.586  1.0
[/CIF]
.
The compound described by CaV4O6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(12), one O(9), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(11), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(8), two equivalent O(1), and two equivalent O(12) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-4°. In the second V site, V(2) is bonded to one O(1), one O(4), two equivalent O(11), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. In the third V site, V(3) is bonded to one O(2), one O(4), two equivalent O(10), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the fourth V site, V(4) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. In the fifth V site, V(5) is bonded to one O(6), one O(9), two equivalent O(10), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the sixth V site, V(6) is bonded to one O(10), one O(5), two equivalent O(2), and two equivalent O(9) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the seventh V site, V(7) is bonded to one O(12), one O(7), two equivalent O(1), and two equivalent O(11) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the eighth V site, V(8) is bonded to one O(1), one O(3), two equivalent O(12), and two equivalent O(8) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 1-49°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one V(2), one V(8), two equivalent V(1), and two equivalent V(7) atoms to form OV6 octahedra that share corners with two equivalent O(11)CaV5 octahedra, corners with two equivalent O(12)CaV5 octahedra,  a cornercorner with one O(3)Ca2V2 tetrahedra,  a cornercorner with one O(4)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(11)CaV5 octahedra, edges with three equivalent O(12)CaV5 octahedra, edges with two equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(8)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the second O site, O(2) is bonded to one V(3), one V(4), two equivalent V(5), and two equivalent V(6) atoms to form OV6 octahedra that share corners with two equivalent O(10)CaV5 square pyramids, corners with two equivalent O(9)CaV5 square pyramids,  a cornercorner with one O(3)Ca2V2 tetrahedra,  a cornercorner with one O(4)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with two equivalent O(6)Ca2V3 square pyramids, edges with three equivalent O(10)CaV5 square pyramids, edges with three equivalent O(9)CaV5 square pyramids, and edges with two equivalent O(5)Ca2V3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one V(4), and one V(8) atom to form distorted OCa2V2 tetrahedra that share  a cornercorner with one O(1)V6 octahedra,  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(3)Ca2V2 tetrahedra, corners with four equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(12)CaV5 octahedra,  an edgeedge with one O(8)Ca2V3 square pyramid, edges with two equivalent O(9)CaV5 square pyramids, and  an edgeedge with one O(5)Ca2V3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-3°. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one V(2), and one V(3) atom to form distorted OCa2V2 tetrahedra that share  a cornercorner with one O(1)V6 octahedra,  a cornercorner with one O(2)V6 octahedra, corners with four equivalent O(6)Ca2V3 square pyramids, corners with four equivalent O(7)Ca2V3 square pyramids, corners with two equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(11)CaV5 octahedra,  an edgeedge with one O(6)Ca2V3 square pyramid,  an edgeedge with one O(7)Ca2V3 square pyramid, and edges with two equivalent O(10)CaV5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one V(6), and two equivalent V(4) atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent O(12)CaV5 octahedra,  a cornercorner with one O(10)CaV5 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(9)CaV5 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra,  an edgeedge with one O(8)Ca2V3 square pyramid, edges with three equivalent O(9)CaV5 square pyramids,  an edgeedge with one O(3)Ca2V2 tetrahedra, and edges with two equivalent O(5)Ca2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), one V(5), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(11)CaV5 octahedra,  a cornercorner with one O(9)CaV5 square pyramid, corners with two equivalent O(7)Ca2V3 square pyramids, corners with two equivalent O(10)CaV5 square pyramids, corners with four equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra,  an edgeedge with one O(7)Ca2V3 square pyramid, edges with two equivalent O(6)Ca2V3 square pyramids, edges with three equivalent O(10)CaV5 square pyramids, and  an edgeedge with one O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the seventh O site, O(7) is bonded to two equivalent Ca(2), one V(7), and two equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(12)CaV5 octahedra, corners with two equivalent O(11)CaV5 octahedra, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(10)CaV5 square pyramids, corners with four equivalent O(4)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(11)CaV5 octahedra,  an edgeedge with one O(6)Ca2V3 square pyramid, edges with two equivalent O(7)Ca2V3 square pyramids, and  an edgeedge with one O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth O site, O(8) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(8) atoms to form distorted OCa2V3 square pyramids that share  a cornercorner with one O(11)CaV5 octahedra, corners with two equivalent O(12)CaV5 octahedra, corners with two equivalent O(9)CaV5 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(12)CaV5 octahedra, edges with two equivalent O(8)Ca2V3 square pyramids,  an edgeedge with one O(3)Ca2V2 tetrahedra, and  an edgeedge with one O(5)Ca2V3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-12°. In the ninth O site, O(9) is bonded to one Ca(1), one V(5), two equivalent V(4), and two equivalent V(6) atoms to form distorted OCaV5 square pyramids that share  a cornercorner with one O(12)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra,  a cornercorner with one O(6)Ca2V3 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with three equivalent O(2)V6 octahedra, edges with two equivalent O(10)CaV5 square pyramids, edges with two equivalent O(9)CaV5 square pyramids, edges with two equivalent O(3)Ca2V2 tetrahedra, and edges with three equivalent O(5)Ca2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-52°. In the tenth O site, O(10) is bonded to one Ca(2), one V(6), two equivalent V(3), and two equivalent V(5) atoms to form distorted OCaV5 square pyramids that share  a cornercorner with one O(11)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(7)Ca2V3 square pyramids,  a cornercorner with one O(5)Ca2V3 trigonal bipyramid, edges with three equivalent O(2)V6 octahedra, edges with two equivalent O(10)CaV5 square pyramids, edges with two equivalent O(9)CaV5 square pyramids, edges with three equivalent O(6)Ca2V3 square pyramids, and edges with two equivalent O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the eleventh O site, O(11) is bonded to one Ca(2), one V(1), two equivalent V(2), and two equivalent V(7) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(1)V6 octahedra,  a cornercorner with one O(8)Ca2V3 square pyramid,  a cornercorner with one O(10)CaV5 square pyramid, corners with two equivalent O(6)Ca2V3 square pyramids, corners with two equivalent O(7)Ca2V3 square pyramids, edges with two equivalent O(11)CaV5 octahedra, edges with two equivalent O(12)CaV5 octahedra, edges with three equivalent O(1)V6 octahedra, edges with three equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(4)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the twelfth O site, O(12) is bonded to one Ca(1), one V(7), two equivalent V(1), and two equivalent V(8) atoms to form distorted OCaV5 octahedra that share corners with two equivalent O(1)V6 octahedra,  a cornercorner with one O(7)Ca2V3 square pyramid,  a cornercorner with one O(9)CaV5 square pyramid, corners with two equivalent O(8)Ca2V3 square pyramids, corners with two equivalent O(5)Ca2V3 trigonal bipyramids, edges with two equivalent O(11)CaV5 octahedra, edges with two equivalent O(12)CaV5 octahedra, edges with three equivalent O(1)V6 octahedra, edges with three equivalent O(8)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.079
_cell_length_b   5.307
_cell_length_c   15.525
_cell_angle_alpha   89.323
_cell_angle_beta   90.000
_cell_angle_gamma   73.138
_symmetry_Int_Tables_number   1
_cell_volume   242.720
_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  0.350  0.300  0.748  1.0
  Ca  Ca1  1  0.650  0.700  0.252  1.0
  V  V2  1  0.862  0.276  0.542  1.0
  V  V3  1  0.403  0.195  0.366  1.0
  V  V4  1  0.400  0.199  0.135  1.0
  V  V5  1  0.599  0.803  0.870  1.0
  V  V6  1  0.135  0.729  0.045  1.0
  V  V7  1  0.865  0.270  0.955  1.0
  V  V8  1  0.138  0.724  0.457  1.0
  V  V9  1  0.601  0.799  0.636  1.0
  O  O10  1  0.497  0.006  0.497  1.0
  O  O11  1  0.495  0.010  0.004  1.0
  O  O12  1  0.681  0.637  0.748  1.0
  O  O13  1  0.321  0.359  0.249  1.0
  O  O14  1  0.967  0.065  0.841  1.0
  O  O15  1  0.029  0.943  0.159  1.0
  O  O16  1  0.029  0.941  0.341  1.0
  O  O17  1  0.971  0.057  0.657  1.0
  O  O18  1  0.230  0.541  0.917  1.0
  O  O19  1  0.777  0.446  0.085  1.0
  O  O20  1  0.777  0.447  0.411  1.0
  O  O21  1  0.224  0.551  0.586  1.0
[/CIF]
.