The material 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 23-32°. 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 23-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one W(1) atom. 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 4-coordinate geometry to two equivalent Ca(1), one V(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ca2VWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.577
_cell_length_c   5.587
_cell_angle_alpha   60.179
_cell_angle_beta   60.588
_cell_angle_gamma   60.313
_symmetry_Int_Tables_number   1
_cell_volume   123.587
_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  0.245  0.230  0.255  1.0
  Ca  Ca1  1  0.755  0.770  0.745  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.802  0.184  0.298  1.0
  O  O5  1  0.198  0.816  0.702  1.0
  O  O6  1  0.773  0.337  0.753  1.0
  O  O7  1  0.705  0.814  0.176  1.0
  O  O8  1  0.295  0.186  0.824  1.0
  O  O9  1  0.227  0.663  0.247  1.0
[/CIF]
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The material 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 23-32°. 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 23-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one W(1) atom. 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 4-coordinate geometry to two equivalent Ca(1), one V(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ca2VWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.564
_cell_length_b   5.577
_cell_length_c   5.587
_cell_angle_alpha   60.179
_cell_angle_beta   60.588
_cell_angle_gamma   60.313
_symmetry_Int_Tables_number   1
_cell_volume   123.587
_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  0.245  0.230  0.255  1.0
  Ca  Ca1  1  0.755  0.770  0.745  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.802  0.184  0.298  1.0
  O  O5  1  0.198  0.816  0.702  1.0
  O  O6  1  0.773  0.337  0.753  1.0
  O  O7  1  0.705  0.814  0.176  1.0
  O  O8  1  0.295  0.186  0.824  1.0
  O  O9  1  0.227  0.663  0.247  1.0
[/CIF]
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