The material described by Ca(VO3)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CaO6 octahedra. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(1) atom. is represented by the CIF card [CIF]
data_CaV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.643
_cell_length_b   5.346
_cell_length_c   7.138
_cell_angle_alpha   103.191
_cell_angle_beta   90.000
_cell_angle_gamma   109.922
_symmetry_Int_Tables_number   1
_cell_volume   126.807
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.233  0.465  0.670  1.0
  V  V2  1  0.767  0.535  0.330  1.0
  O  O3  1  0.750  0.500  0.602  1.0
  O  O4  1  0.250  0.500  0.398  1.0
  O  O5  1  0.357  0.713  0.877  1.0
  O  O6  1  0.083  0.166  0.723  1.0
  O  O7  1  0.643  0.287  0.123  1.0
  O  O8  1  0.917  0.834  0.277  1.0
[/CIF]
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The material described by Ca(VO3)2 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CaO6 octahedra. V(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and three equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(1) atom. is represented by the CIF card [CIF]
data_CaV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.643
_cell_length_b   5.346
_cell_length_c   7.138
_cell_angle_alpha   103.191
_cell_angle_beta   90.000
_cell_angle_gamma   109.922
_symmetry_Int_Tables_number   1
_cell_volume   126.807
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.233  0.465  0.670  1.0
  V  V2  1  0.767  0.535  0.330  1.0
  O  O3  1  0.750  0.500  0.602  1.0
  O  O4  1  0.250  0.500  0.398  1.0
  O  O5  1  0.357  0.713  0.877  1.0
  O  O6  1  0.083  0.166  0.723  1.0
  O  O7  1  0.643  0.287  0.123  1.0
  O  O8  1  0.917  0.834  0.277  1.0
[/CIF]
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