The compound described by CaV4O8 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) 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 two equivalent O(4)CaV3 trigonal pyramids, edges with two equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(6)Ca2V3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one V(3), and two equivalent V(2) atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent O(7)Ca2V3 square pyramids,  an edgeedge with one O(7)Ca2V3 square pyramid, edges with two equivalent O(6)Ca2V3 trigonal bipyramids, and edges with two equivalent O(4)CaV3 trigonal pyramids. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(4) atoms to form OCa2V3 square pyramids that share corners with two equivalent O(6)Ca2V3 trigonal bipyramids, edges with two equivalent O(7)Ca2V3 square pyramids,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid, and edges with two equivalent O(4)CaV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_CaV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.254
_cell_length_b   7.254
_cell_length_c   9.664
_cell_angle_alpha   48.980
_cell_angle_beta   48.980
_cell_angle_gamma   24.721
_symmetry_Int_Tables_number   1
_cell_volume   157.494
_cell_formula_units_Z   1
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  0.616  0.616  0.897  1.0
  V  V1  1  0.361  0.361  0.824  1.0
  V  V2  1  0.854  0.854  0.490  1.0
  V  V3  1  0.158  0.158  0.508  1.0
  V  V4  1  0.654  0.654  0.190  1.0
  O  O5  1  0.150  0.150  0.319  1.0
  O  O6  1  0.534  0.534  0.667  1.0
  O  O7  1  0.464  0.464  0.358  1.0
  O  O8  1  0.848  0.848  0.698  1.0
  O  O9  1  0.841  0.841  0.969  1.0
  O  O10  1  0.213  0.213  0.658  1.0
  O  O11  1  0.164  0.164  0.019  1.0
  O  O12  1  0.789  0.789  0.380  1.0
[/CIF]
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The compound described by CaV4O8 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(6), and two equivalent O(7) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) 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 two equivalent O(4)CaV3 trigonal pyramids, edges with two equivalent O(7)Ca2V3 square pyramids, and edges with two equivalent O(6)Ca2V3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ca(1), one V(3), and two equivalent V(2) atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent O(7)Ca2V3 square pyramids,  an edgeedge with one O(7)Ca2V3 square pyramid, edges with two equivalent O(6)Ca2V3 trigonal bipyramids, and edges with two equivalent O(4)CaV3 trigonal pyramids. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one V(1), and two equivalent V(4) atoms to form OCa2V3 square pyramids that share corners with two equivalent O(6)Ca2V3 trigonal bipyramids, edges with two equivalent O(7)Ca2V3 square pyramids,  an edgeedge with one O(6)Ca2V3 trigonal bipyramid, and edges with two equivalent O(4)CaV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_CaV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.254
_cell_length_b   7.254
_cell_length_c   9.664
_cell_angle_alpha   48.980
_cell_angle_beta   48.980
_cell_angle_gamma   24.721
_symmetry_Int_Tables_number   1
_cell_volume   157.494
_cell_formula_units_Z   1
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  0.616  0.616  0.897  1.0
  V  V1  1  0.361  0.361  0.824  1.0
  V  V2  1  0.854  0.854  0.490  1.0
  V  V3  1  0.158  0.158  0.508  1.0
  V  V4  1  0.654  0.654  0.190  1.0
  O  O5  1  0.150  0.150  0.319  1.0
  O  O6  1  0.534  0.534  0.667  1.0
  O  O7  1  0.464  0.464  0.358  1.0
  O  O8  1  0.848  0.848  0.698  1.0
  O  O9  1  0.841  0.841  0.969  1.0
  O  O10  1  0.213  0.213  0.658  1.0
  O  O11  1  0.164  0.164  0.019  1.0
  O  O12  1  0.789  0.789  0.380  1.0
[/CIF]
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