The material structure described by Cs4Au6S5 crystallizes in the trigonal P31m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to eight equivalent Au(1), two equivalent S(1), and three equivalent S(2) atoms. Au(1) is bonded in a 2-coordinate geometry to four equivalent Cs(2), one S(1), and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cs(2) and three equivalent Au(1) atoms to form SCs3Au3 octahedra that share corners with three equivalent S(1)Cs3Au3 octahedra, corners with six equivalent S(2)Cs5Au2 pentagonal bipyramids, and edges with three equivalent S(2)Cs5Au2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the second S site, S(2) is bonded to two equivalent Cs(1), three equivalent Cs(2), and two equivalent Au(1) atoms to form distorted SCs5Au2 pentagonal bipyramids that share corners with four equivalent S(1)Cs3Au3 octahedra, corners with ten equivalent S(2)Cs5Au2 pentagonal bipyramids, edges with two equivalent S(1)Cs3Au3 octahedra, and faces with two equivalent S(2)Cs5Au2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-32°. is represented by the CIF card [CIF]
data_Cs4Au6S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.399
_cell_length_b   10.399
_cell_length_c   5.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   502.619
_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  0.166  1.0
  Cs  Cs1  1  0.000  0.595  0.450  1.0
  Cs  Cs2  1  0.405  0.405  0.450  1.0
  Cs  Cs3  1  0.595  0.000  0.450  1.0
  Au  Au4  1  0.717  0.546  0.923  1.0
  Au  Au5  1  0.454  0.170  0.923  1.0
  Au  Au6  1  0.830  0.283  0.923  1.0
  Au  Au7  1  0.546  0.717  0.923  1.0
  Au  Au8  1  0.283  0.830  0.923  1.0
  Au  Au9  1  0.170  0.454  0.923  1.0
  S  S10  1  0.333  0.667  0.139  1.0
  S  S11  1  0.667  0.333  0.139  1.0
  S  S12  1  0.752  0.752  0.701  1.0
  S  S13  1  0.248  0.000  0.701  1.0
  S  S14  1  0.000  0.248  0.701  1.0
[/CIF]
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The material structure described by Cs4Au6S5 crystallizes in the trigonal P31m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. In the second Cs site, Cs(2) is bonded in a 13-coordinate geometry to eight equivalent Au(1), two equivalent S(1), and three equivalent S(2) atoms. Au(1) is bonded in a 2-coordinate geometry to four equivalent Cs(2), one S(1), and one S(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Cs(2) and three equivalent Au(1) atoms to form SCs3Au3 octahedra that share corners with three equivalent S(1)Cs3Au3 octahedra, corners with six equivalent S(2)Cs5Au2 pentagonal bipyramids, and edges with three equivalent S(2)Cs5Au2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the second S site, S(2) is bonded to two equivalent Cs(1), three equivalent Cs(2), and two equivalent Au(1) atoms to form distorted SCs5Au2 pentagonal bipyramids that share corners with four equivalent S(1)Cs3Au3 octahedra, corners with ten equivalent S(2)Cs5Au2 pentagonal bipyramids, edges with two equivalent S(1)Cs3Au3 octahedra, and faces with two equivalent S(2)Cs5Au2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 4-32°. is represented by the CIF card [CIF]
data_Cs4Au6S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.399
_cell_length_b   10.399
_cell_length_c   5.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   502.619
_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  0.166  1.0
  Cs  Cs1  1  0.000  0.595  0.450  1.0
  Cs  Cs2  1  0.405  0.405  0.450  1.0
  Cs  Cs3  1  0.595  0.000  0.450  1.0
  Au  Au4  1  0.717  0.546  0.923  1.0
  Au  Au5  1  0.454  0.170  0.923  1.0
  Au  Au6  1  0.830  0.283  0.923  1.0
  Au  Au7  1  0.546  0.717  0.923  1.0
  Au  Au8  1  0.283  0.830  0.923  1.0
  Au  Au9  1  0.170  0.454  0.923  1.0
  S  S10  1  0.333  0.667  0.139  1.0
  S  S11  1  0.667  0.333  0.139  1.0
  S  S12  1  0.752  0.752  0.701  1.0
  S  S13  1  0.248  0.000  0.701  1.0
  S  S14  1  0.000  0.248  0.701  1.0
[/CIF]
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