The material described by CsGa(SO4)2 crystallizes in the trigonal P321 space group. Cs(1) is bonded to six equivalent O(2) atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with six equivalent Cs(1)O6 cuboctahedra. Ga(1) is bonded to six equivalent O(1) atoms to form distorted GaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(2) and three equivalent O(1) atoms to form SO4 tetrahedra that share corners with three equivalent Cs(1)O6 cuboctahedra and corners with three equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. is represented by the CIF file [CIF]
data_CsGa(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   4.927
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.620
_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  0.500  1.0
  Ga  Ga1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.199  1.0
  S  S3  1  0.667  0.333  0.801  1.0
  O  O4  1  0.089  0.351  0.143  1.0
  O  O5  1  0.649  0.738  0.143  1.0
  O  O6  1  0.351  0.089  0.857  1.0
  O  O7  1  0.262  0.911  0.143  1.0
  O  O8  1  0.738  0.649  0.857  1.0
  O  O9  1  0.911  0.262  0.857  1.0
  O  O10  1  0.333  0.667  0.365  1.0
  O  O11  1  0.667  0.333  0.635  1.0
[/CIF]
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The material described by CsGa(SO4)2 crystallizes in the trigonal P321 space group. Cs(1) is bonded to six equivalent O(2) atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with six equivalent Cs(1)O6 cuboctahedra. Ga(1) is bonded to six equivalent O(1) atoms to form distorted GaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(2) and three equivalent O(1) atoms to form SO4 tetrahedra that share corners with three equivalent Cs(1)O6 cuboctahedra and corners with three equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ga(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. is represented by the CIF file [CIF]
data_CsGa(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.927
_cell_length_b   4.927
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.620
_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  0.500  1.0
  Ga  Ga1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.333  0.667  0.199  1.0
  S  S3  1  0.667  0.333  0.801  1.0
  O  O4  1  0.089  0.351  0.143  1.0
  O  O5  1  0.649  0.738  0.143  1.0
  O  O6  1  0.351  0.089  0.857  1.0
  O  O7  1  0.262  0.911  0.143  1.0
  O  O8  1  0.738  0.649  0.857  1.0
  O  O9  1  0.911  0.262  0.857  1.0
  O  O10  1  0.333  0.667  0.365  1.0
  O  O11  1  0.667  0.333  0.635  1.0
[/CIF]
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