The material structure described by CaV4O6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(5), 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 0-50°. In the third V site, V(3) is bonded to one O(2), one O(3), two equivalent O(4), 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 0-50°. In the fourth V site, V(4) is bonded to one O(4), two equivalent O(2), and three equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form OV6 octahedra that share corners with four equivalent O(7)CaV5 octahedra, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with six equivalent O(7)CaV5 octahedra, and edges with four equivalent O(5)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to two equivalent V(3) and four equivalent V(4) atoms to form OV6 octahedra that share corners with four equivalent O(6)CaV5 octahedra, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with six equivalent O(6)CaV5 octahedra, and edges with four equivalent O(4)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to two equivalent Ca(1), 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(4)Ca2V3 square pyramids, corners with four equivalent O(5)Ca2V3 square pyramids, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(6)CaV5 octahedra, edges with two equivalent O(7)CaV5 octahedra,  an edgeedge with one O(4)Ca2V3 square pyramid, and  an edgeedge with one O(5)Ca2V3 square pyramid. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one V(4), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(7)CaV5 octahedra, corners with three equivalent O(6)CaV5 octahedra, corners with two equivalent O(5)Ca2V3 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with three equivalent O(6)CaV5 octahedra,  an edgeedge with one O(5)Ca2V3 square pyramid, edges with two equivalent O(4)Ca2V3 square pyramids, and  an edgeedge with one O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(6)CaV5 octahedra, corners with three equivalent O(7)CaV5 octahedra, corners with two equivalent O(4)Ca2V3 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(7)CaV5 octahedra,  an edgeedge with one O(4)Ca2V3 square pyramid, edges with two equivalent O(5)Ca2V3 square pyramids, and  an edgeedge with one O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 7-42°. In the sixth O site, O(6) is bonded to one Ca(1), two equivalent V(3), and three equivalent V(4) atoms to form distorted OCaV5 octahedra that share  a cornercorner with one O(7)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with two equivalent O(5)Ca2V3 square pyramids, corners with three equivalent O(4)Ca2V3 square pyramids, edges with three equivalent O(2)V6 octahedra, edges with four equivalent O(6)CaV5 octahedra, edges with three equivalent O(4)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-54°. In the seventh O site, O(7) is bonded to one Ca(1), two equivalent V(2), and three equivalent V(1) atoms to form OCaV5 octahedra that share  a cornercorner with one O(6)CaV5 octahedra, corners with two equivalent O(1)V6 octahedra, corners with two equivalent O(4)Ca2V3 square pyramids, corners with three equivalent O(5)Ca2V3 square pyramids, edges with three equivalent O(1)V6 octahedra, edges with four equivalent O(7)CaV5 octahedra, edges with three equivalent O(5)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 3-54°. is represented by the CIF file [CIF]
data_CaV4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.097
_cell_length_b   5.337
_cell_length_c   15.367
_cell_angle_alpha   89.414
_cell_angle_beta   89.999
_cell_angle_gamma   73.131
_symmetry_Int_Tables_number   1
_cell_volume   243.061
_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  0.349  0.302  0.749  1.0
  Ca  Ca1  1  0.651  0.698  0.251  1.0
  V  V2  1  0.863  0.274  0.541  1.0
  V  V3  1  0.598  0.805  0.635  1.0
  V  V4  1  0.401  0.198  0.133  1.0
  V  V5  1  0.599  0.802  0.867  1.0
  V  V6  1  0.137  0.727  0.045  1.0
  V  V7  1  0.864  0.273  0.955  1.0
  V  V8  1  0.137  0.727  0.459  1.0
  V  V9  1  0.403  0.195  0.365  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.679  0.642  0.751  1.0
  O  O13  1  0.321  0.358  0.249  1.0
  O  O14  1  0.972  0.055  0.840  1.0
  O  O15  1  0.027  0.945  0.160  1.0
  O  O16  1  0.029  0.943  0.342  1.0
  O  O17  1  0.971  0.057  0.658  1.0
  O  O18  1  0.223  0.554  0.914  1.0
  O  O19  1  0.777  0.446  0.086  1.0
  O  O20  1  0.775  0.450  0.410  1.0
  O  O21  1  0.225  0.550  0.590  1.0
[/CIF]
.
The material structure described by CaV4O6 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(5), two equivalent O(1), and three equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second V site, V(2) is bonded to one O(1), one O(3), two equivalent O(5), 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 0-50°. In the third V site, V(3) is bonded to one O(2), one O(3), two equivalent O(4), 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 0-50°. In the fourth V site, V(4) is bonded to one O(4), two equivalent O(2), and three equivalent O(6) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form OV6 octahedra that share corners with four equivalent O(7)CaV5 octahedra, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with six equivalent O(7)CaV5 octahedra, and edges with four equivalent O(5)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to two equivalent V(3) and four equivalent V(4) atoms to form OV6 octahedra that share corners with four equivalent O(6)CaV5 octahedra, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with six equivalent O(6)CaV5 octahedra, and edges with four equivalent O(4)Ca2V3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(3) is bonded to two equivalent Ca(1), 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(4)Ca2V3 square pyramids, corners with four equivalent O(5)Ca2V3 square pyramids, corners with two equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(6)CaV5 octahedra, edges with two equivalent O(7)CaV5 octahedra,  an edgeedge with one O(4)Ca2V3 square pyramid, and  an edgeedge with one O(5)Ca2V3 square pyramid. The corner-sharing octahedral tilt angles range from 1-2°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one V(4), and two equivalent V(3) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(7)CaV5 octahedra, corners with three equivalent O(6)CaV5 octahedra, corners with two equivalent O(5)Ca2V3 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(2)V6 octahedra, edges with three equivalent O(6)CaV5 octahedra,  an edgeedge with one O(5)Ca2V3 square pyramid, edges with two equivalent O(4)Ca2V3 square pyramids, and  an edgeedge with one O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 8-42°. In the fifth O site, O(5) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(2) atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent O(6)CaV5 octahedra, corners with three equivalent O(7)CaV5 octahedra, corners with two equivalent O(4)Ca2V3 square pyramids, corners with four equivalent O(3)Ca2V2 tetrahedra, edges with two equivalent O(1)V6 octahedra, edges with three equivalent O(7)CaV5 octahedra,  an edgeedge with one O(4)Ca2V3 square pyramid, edges with two equivalent O(5)Ca2V3 square pyramids, and  an edgeedge with one O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 7-42°. In the sixth O site, O(6) is bonded to one Ca(1), two equivalent V(3), and three equivalent V(4) atoms to form distorted OCaV5 octahedra that share  a cornercorner with one O(7)CaV5 octahedra, corners with two equivalent O(2)V6 octahedra, corners with two equivalent O(5)Ca2V3 square pyramids, corners with three equivalent O(4)Ca2V3 square pyramids, edges with three equivalent O(2)V6 octahedra, edges with four equivalent O(6)CaV5 octahedra, edges with three equivalent O(4)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 2-54°. In the seventh O site, O(7) is bonded to one Ca(1), two equivalent V(2), and three equivalent V(1) atoms to form OCaV5 octahedra that share  a cornercorner with one O(6)CaV5 octahedra, corners with two equivalent O(1)V6 octahedra, corners with two equivalent O(4)Ca2V3 square pyramids, corners with three equivalent O(5)Ca2V3 square pyramids, edges with three equivalent O(1)V6 octahedra, edges with four equivalent O(7)CaV5 octahedra, edges with three equivalent O(5)Ca2V3 square pyramids, and edges with two equivalent O(3)Ca2V2 tetrahedra. The corner-sharing octahedral tilt angles range from 3-54°. is represented by the CIF file [CIF]
data_CaV4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.097
_cell_length_b   5.337
_cell_length_c   15.367
_cell_angle_alpha   89.414
_cell_angle_beta   89.999
_cell_angle_gamma   73.131
_symmetry_Int_Tables_number   1
_cell_volume   243.061
_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  0.349  0.302  0.749  1.0
  Ca  Ca1  1  0.651  0.698  0.251  1.0
  V  V2  1  0.863  0.274  0.541  1.0
  V  V3  1  0.598  0.805  0.635  1.0
  V  V4  1  0.401  0.198  0.133  1.0
  V  V5  1  0.599  0.802  0.867  1.0
  V  V6  1  0.137  0.727  0.045  1.0
  V  V7  1  0.864  0.273  0.955  1.0
  V  V8  1  0.137  0.727  0.459  1.0
  V  V9  1  0.403  0.195  0.365  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.679  0.642  0.751  1.0
  O  O13  1  0.321  0.358  0.249  1.0
  O  O14  1  0.972  0.055  0.840  1.0
  O  O15  1  0.027  0.945  0.160  1.0
  O  O16  1  0.029  0.943  0.342  1.0
  O  O17  1  0.971  0.057  0.658  1.0
  O  O18  1  0.223  0.554  0.914  1.0
  O  O19  1  0.777  0.446  0.086  1.0
  O  O20  1  0.775  0.450  0.410  1.0
  O  O21  1  0.225  0.550  0.590  1.0
[/CIF]
.