The material described by CaV2O8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to two equivalent Ca(1) and one O(8) atom. is represented by the CIF card [CIF]
data_CaV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   7.363
_cell_length_c   8.775
_cell_angle_alpha   97.270
_cell_angle_beta   106.170
_cell_angle_gamma   112.324
_symmetry_Int_Tables_number   1
_cell_volume   363.008
_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  0.309  0.616  0.862  1.0
  Ca  Ca1  1  0.691  0.384  0.138  1.0
  V  V2  1  0.602  0.937  0.662  1.0
  V  V3  1  0.398  0.063  0.338  1.0
  V  V4  1  0.616  0.431  0.653  1.0
  V  V5  1  0.384  0.569  0.347  1.0
  O  O6  1  0.545  0.158  0.591  1.0
  O  O7  1  0.455  0.842  0.409  1.0
  O  O8  1  0.520  0.642  0.598  1.0
  O  O9  1  0.480  0.358  0.402  1.0
  O  O10  1  0.271  0.362  0.651  1.0
  O  O11  1  0.729  0.638  0.349  1.0
  O  O12  1  0.907  0.545  0.702  1.0
  O  O13  1  0.093  0.455  0.298  1.0
  O  O14  1  0.888  0.035  0.749  1.0
  O  O15  1  0.112  0.965  0.251  1.0
  O  O16  1  0.483  0.915  0.812  1.0
  O  O17  1  0.517  0.085  0.188  1.0
  O  O18  1  0.587  0.461  0.855  1.0
  O  O19  1  0.413  0.539  0.145  1.0
  O  O20  1  0.020  0.423  0.986  1.0
  O  O21  1  0.980  0.577  0.014  1.0
[/CIF]
.
The material described by CaV2O8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to two equivalent Ca(1) and one O(8) atom. is represented by the CIF card [CIF]
data_CaV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   7.363
_cell_length_c   8.775
_cell_angle_alpha   97.270
_cell_angle_beta   106.170
_cell_angle_gamma   112.324
_symmetry_Int_Tables_number   1
_cell_volume   363.008
_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  0.309  0.616  0.862  1.0
  Ca  Ca1  1  0.691  0.384  0.138  1.0
  V  V2  1  0.602  0.937  0.662  1.0
  V  V3  1  0.398  0.063  0.338  1.0
  V  V4  1  0.616  0.431  0.653  1.0
  V  V5  1  0.384  0.569  0.347  1.0
  O  O6  1  0.545  0.158  0.591  1.0
  O  O7  1  0.455  0.842  0.409  1.0
  O  O8  1  0.520  0.642  0.598  1.0
  O  O9  1  0.480  0.358  0.402  1.0
  O  O10  1  0.271  0.362  0.651  1.0
  O  O11  1  0.729  0.638  0.349  1.0
  O  O12  1  0.907  0.545  0.702  1.0
  O  O13  1  0.093  0.455  0.298  1.0
  O  O14  1  0.888  0.035  0.749  1.0
  O  O15  1  0.112  0.965  0.251  1.0
  O  O16  1  0.483  0.915  0.812  1.0
  O  O17  1  0.517  0.085  0.188  1.0
  O  O18  1  0.587  0.461  0.855  1.0
  O  O19  1  0.413  0.539  0.145  1.0
  O  O20  1  0.020  0.423  0.986  1.0
  O  O21  1  0.980  0.577  0.014  1.0
[/CIF]
.