The crystal structure described by Ca3WO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one W(1) atom to form distorted corner-sharing OCa3W tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one W(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Ca(2), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3WO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.603
_cell_length_c   9.835
_cell_angle_alpha   55.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.551
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.945  0.726  0.258  1.0
  Ca  Ca2  1  0.445  0.274  0.242  1.0
  Ca  Ca3  1  0.000  0.500  0.000  1.0
  Ca  Ca4  1  0.555  0.726  0.758  1.0
  Ca  Ca5  1  0.055  0.274  0.742  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.442  0.108  0.775  1.0
  O  O9  1  0.225  0.756  0.075  1.0
  O  O10  1  0.176  0.335  0.450  1.0
  O  O11  1  0.676  0.665  0.050  1.0
  O  O12  1  0.725  0.244  0.425  1.0
  O  O13  1  0.942  0.892  0.725  1.0
  O  O14  1  0.058  0.108  0.275  1.0
  O  O15  1  0.275  0.756  0.575  1.0
  O  O16  1  0.324  0.335  0.950  1.0
  O  O17  1  0.824  0.665  0.550  1.0
  O  O18  1  0.775  0.244  0.925  1.0
  O  O19  1  0.558  0.892  0.225  1.0
[/CIF]
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The crystal structure described by Ca3WO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. 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 Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one W(1) atom to form distorted corner-sharing OCa3W tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one W(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Ca(2), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3WO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.873
_cell_length_b   5.603
_cell_length_c   9.835
_cell_angle_alpha   55.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.551
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.945  0.726  0.258  1.0
  Ca  Ca2  1  0.445  0.274  0.242  1.0
  Ca  Ca3  1  0.000  0.500  0.000  1.0
  Ca  Ca4  1  0.555  0.726  0.758  1.0
  Ca  Ca5  1  0.055  0.274  0.742  1.0
  W  W6  1  0.500  0.000  0.000  1.0
  W  W7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.442  0.108  0.775  1.0
  O  O9  1  0.225  0.756  0.075  1.0
  O  O10  1  0.176  0.335  0.450  1.0
  O  O11  1  0.676  0.665  0.050  1.0
  O  O12  1  0.725  0.244  0.425  1.0
  O  O13  1  0.942  0.892  0.725  1.0
  O  O14  1  0.058  0.108  0.275  1.0
  O  O15  1  0.275  0.756  0.575  1.0
  O  O16  1  0.324  0.335  0.950  1.0
  O  O17  1  0.824  0.665  0.550  1.0
  O  O18  1  0.775  0.244  0.925  1.0
  O  O19  1  0.558  0.892  0.225  1.0
[/CIF]
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