The compound described by Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CsO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-72°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with six equivalent Cs(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-72°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ti(WO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   7.257
_cell_angle_alpha   60.404
_cell_angle_beta   60.404
_cell_angle_gamma   60.404
_symmetry_Int_Tables_number   1
_cell_volume   272.761
_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  0.629  0.629  0.629  1.0
  Cs  Cs1  1  0.371  0.371  0.371  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  W  W3  1  0.500  0.000  0.000  1.0
  W  W4  1  0.000  0.000  0.500  1.0
  W  W5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.941  0.311  0.311  1.0
  O  O7  1  0.313  0.941  0.941  1.0
  O  O8  1  0.311  0.311  0.941  1.0
  O  O9  1  0.941  0.941  0.313  1.0
  O  O10  1  0.941  0.313  0.941  1.0
  O  O11  1  0.311  0.941  0.311  1.0
  O  O12  1  0.059  0.689  0.689  1.0
  O  O13  1  0.687  0.059  0.059  1.0
  O  O14  1  0.689  0.689  0.059  1.0
  O  O15  1  0.059  0.059  0.687  1.0
  O  O16  1  0.059  0.687  0.059  1.0
  O  O17  1  0.689  0.059  0.689  1.0
[/CIF]
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The compound described by Cs2Ti(WO4)3 crystallizes in the trigonal R-3m space group. Cs(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CsO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-72°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Cs(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-71°. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with six equivalent Cs(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-72°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2Ti(WO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   7.257
_cell_angle_alpha   60.404
_cell_angle_beta   60.404
_cell_angle_gamma   60.404
_symmetry_Int_Tables_number   1
_cell_volume   272.761
_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  0.629  0.629  0.629  1.0
  Cs  Cs1  1  0.371  0.371  0.371  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  W  W3  1  0.500  0.000  0.000  1.0
  W  W4  1  0.000  0.000  0.500  1.0
  W  W5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.941  0.311  0.311  1.0
  O  O7  1  0.313  0.941  0.941  1.0
  O  O8  1  0.311  0.311  0.941  1.0
  O  O9  1  0.941  0.941  0.313  1.0
  O  O10  1  0.941  0.313  0.941  1.0
  O  O11  1  0.311  0.941  0.311  1.0
  O  O12  1  0.059  0.689  0.689  1.0
  O  O13  1  0.687  0.059  0.059  1.0
  O  O14  1  0.689  0.689  0.059  1.0
  O  O15  1  0.059  0.059  0.687  1.0
  O  O16  1  0.059  0.687  0.059  1.0
  O  O17  1  0.689  0.059  0.689  1.0
[/CIF]
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