The structure described by Ca2VWO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OCa2VW trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one V(1), and one W(1) atom. is represented by the CIF file [CIF]
data_Ca2VWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   5.598
_cell_length_c   5.592
_cell_angle_alpha   60.181
_cell_angle_beta   60.437
_cell_angle_gamma   60.225
_symmetry_Int_Tables_number   1
_cell_volume   124.116
_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  0.261  0.229  0.256  1.0
  Ca  Ca1  1  0.767  0.771  0.749  1.0
  O  O2  1  0.820  0.181  0.304  1.0
  O  O3  1  0.208  0.820  0.702  1.0
  O  O4  1  0.784  0.340  0.760  1.0
  O  O5  1  0.243  0.661  0.246  1.0
  O  O6  1  0.716  0.817  0.181  1.0
  O  O7  1  0.311  0.183  0.825  1.0
  V  V8  1  0.514  0.500  0.503  1.0
  W  W9  1  0.014  0.000  0.003  1.0
[/CIF]
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The structure described by Ca2VWO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OCa2VW trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one V(1), and one W(1) atom. is represented by the CIF file [CIF]
data_Ca2VWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   5.598
_cell_length_c   5.592
_cell_angle_alpha   60.181
_cell_angle_beta   60.437
_cell_angle_gamma   60.225
_symmetry_Int_Tables_number   1
_cell_volume   124.116
_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  0.261  0.229  0.256  1.0
  Ca  Ca1  1  0.767  0.771  0.749  1.0
  O  O2  1  0.820  0.181  0.304  1.0
  O  O3  1  0.208  0.820  0.702  1.0
  O  O4  1  0.784  0.340  0.760  1.0
  O  O5  1  0.243  0.661  0.246  1.0
  O  O6  1  0.716  0.817  0.181  1.0
  O  O7  1  0.311  0.183  0.825  1.0
  V  V8  1  0.514  0.500  0.503  1.0
  W  W9  1  0.014  0.000  0.003  1.0
[/CIF]
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