The crystal structure described by CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form edge-sharing VO6 octahedra. There are two 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(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.605
_cell_length_b   6.605
_cell_length_c   6.605
_cell_angle_alpha   53.309
_cell_angle_beta   53.309
_cell_angle_gamma   53.309
_symmetry_Int_Tables_number   1
_cell_volume   171.831
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.278  0.766  0.766  1.0
  O  O6  1  0.234  0.234  0.722  1.0
  O  O7  1  0.722  0.234  0.234  1.0
  O  O8  1  0.234  0.722  0.234  1.0
  O  O9  1  0.274  0.274  0.274  1.0
  O  O10  1  0.726  0.726  0.726  1.0
  O  O11  1  0.766  0.278  0.766  1.0
  O  O12  1  0.766  0.766  0.278  1.0
[/CIF]
.
The crystal structure described by CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form edge-sharing VO6 octahedra. There are two 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(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.605
_cell_length_b   6.605
_cell_length_c   6.605
_cell_angle_alpha   53.309
_cell_angle_beta   53.309
_cell_angle_gamma   53.309
_symmetry_Int_Tables_number   1
_cell_volume   171.831
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.500  0.500  1.0
  V  V2  1  0.500  0.000  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.278  0.766  0.766  1.0
  O  O6  1  0.234  0.234  0.722  1.0
  O  O7  1  0.722  0.234  0.234  1.0
  O  O8  1  0.234  0.722  0.234  1.0
  O  O9  1  0.274  0.274  0.274  1.0
  O  O10  1  0.726  0.726  0.726  1.0
  O  O11  1  0.766  0.278  0.766  1.0
  O  O12  1  0.766  0.766  0.278  1.0
[/CIF]
.