The material structure described by CsCr(SO4)2 crystallizes in the trigonal P321 space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Cs(1)O12 cuboctahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. 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 Cs(1), one Cr(1), and one S(1) atom. is represented by the CIF file [CIF]
data_CsCr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.121
_cell_length_b   5.121
_cell_length_c   8.892
_cell_angle_alpha   89.995
_cell_angle_beta   90.008
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   201.961
_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
  Cr  Cr0  1  0.000  0.000  1.000  1.0
  Cs  Cs1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.667  0.667  0.642  1.0
  O  O3  1  0.333  0.333  0.358  1.0
  O  O4  1  0.781  0.866  0.861  1.0
  O  O5  1  0.866  0.353  0.861  1.0
  O  O6  1  0.219  0.647  0.139  1.0
  O  O7  1  0.352  0.781  0.861  1.0
  O  O8  1  0.134  0.219  0.139  1.0
  O  O9  1  0.647  0.134  0.139  1.0
  S  S10  1  0.667  0.667  0.806  1.0
  S  S11  1  0.333  0.333  0.194  1.0
[/CIF]
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The material structure described by CsCr(SO4)2 crystallizes in the trigonal P321 space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with six equivalent S(1)O4 tetrahedra, and faces with two equivalent Cr(1)O6 octahedra. Cr(1) is bonded to six equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with two equivalent Cs(1)O12 cuboctahedra. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. 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 Cs(1), one Cr(1), and one S(1) atom. is represented by the CIF file [CIF]
data_CsCr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.121
_cell_length_b   5.121
_cell_length_c   8.892
_cell_angle_alpha   89.995
_cell_angle_beta   90.008
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   201.961
_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
  Cr  Cr0  1  0.000  0.000  1.000  1.0
  Cs  Cs1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.667  0.667  0.642  1.0
  O  O3  1  0.333  0.333  0.358  1.0
  O  O4  1  0.781  0.866  0.861  1.0
  O  O5  1  0.866  0.353  0.861  1.0
  O  O6  1  0.219  0.647  0.139  1.0
  O  O7  1  0.352  0.781  0.861  1.0
  O  O8  1  0.134  0.219  0.139  1.0
  O  O9  1  0.647  0.134  0.139  1.0
  S  S10  1  0.667  0.667  0.806  1.0
  S  S11  1  0.333  0.333  0.194  1.0
[/CIF]
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