The material structure described by CsV(SO4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the CIF file [CIF]
data_CsV(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.979
_cell_length_b   4.979
_cell_length_c   9.003
_cell_angle_alpha   89.998
_cell_angle_beta   89.997
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   193.306
_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  1.000  1.000  1.0
  O  O1  1  0.333  0.333  0.148  1.0
  O  O2  1  0.667  0.667  0.852  1.0
  O  O3  1  0.715  0.362  0.634  1.0
  O  O4  1  0.638  0.077  0.366  1.0
  O  O5  1  0.285  0.638  0.366  1.0
  O  O6  1  0.923  0.715  0.634  1.0
  O  O7  1  0.362  0.923  0.634  1.0
  O  O8  1  0.077  0.285  0.366  1.0
  S  S9  1  0.333  0.333  0.310  1.0
  S  S10  1  0.667  0.667  0.690  1.0
  V  V11  1  1.000  0.000  0.500  1.0
[/CIF]
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The material structure described by CsV(SO4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. is represented by the CIF file [CIF]
data_CsV(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.979
_cell_length_b   4.979
_cell_length_c   9.003
_cell_angle_alpha   89.998
_cell_angle_beta   89.997
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   193.306
_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  1.000  1.000  1.0
  O  O1  1  0.333  0.333  0.148  1.0
  O  O2  1  0.667  0.667  0.852  1.0
  O  O3  1  0.715  0.362  0.634  1.0
  O  O4  1  0.638  0.077  0.366  1.0
  O  O5  1  0.285  0.638  0.366  1.0
  O  O6  1  0.923  0.715  0.634  1.0
  O  O7  1  0.362  0.923  0.634  1.0
  O  O8  1  0.077  0.285  0.366  1.0
  S  S9  1  0.333  0.333  0.310  1.0
  S  S10  1  0.667  0.667  0.690  1.0
  V  V11  1  1.000  0.000  0.500  1.0
[/CIF]
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