The material described by Cs(WO3)3 crystallizes in the hexagonal P6/mmm space group. Cs(1) is bonded to twelve equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with twelve equivalent W(1)O6 octahedra and faces with two equivalent Cs(1)O12 cuboctahedra. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra and edges with four equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent W(1) atoms. is represented by the CIF card [CIF]
data_Cs(WO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.423
_cell_length_b   7.423
_cell_length_c   3.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.698
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  W  W1  1  0.000  0.500  0.500  1.0
  W  W2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.788  0.212  0.500  1.0
  O  O6  1  0.788  0.577  0.500  1.0
  O  O7  1  0.423  0.212  0.500  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.577  0.788  0.500  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.212  0.423  0.500  1.0
  O  O12  1  0.212  0.788  0.500  1.0
[/CIF]
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The material described by Cs(WO3)3 crystallizes in the hexagonal P6/mmm space group. Cs(1) is bonded to twelve equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with twelve equivalent W(1)O6 octahedra and faces with two equivalent Cs(1)O12 cuboctahedra. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra and edges with four equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Cs(1) and two equivalent W(1) atoms. is represented by the CIF card [CIF]
data_Cs(WO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.423
_cell_length_b   7.423
_cell_length_c   3.829
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   182.698
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  W  W1  1  0.000  0.500  0.500  1.0
  W  W2  1  0.500  0.500  0.500  1.0
  W  W3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.788  0.212  0.500  1.0
  O  O6  1  0.788  0.577  0.500  1.0
  O  O7  1  0.423  0.212  0.500  1.0
  O  O8  1  0.500  0.500  0.000  1.0
  O  O9  1  0.577  0.788  0.500  1.0
  O  O10  1  0.500  0.000  0.000  1.0
  O  O11  1  0.212  0.423  0.500  1.0
  O  O12  1  0.212  0.788  0.500  1.0
[/CIF]
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