The crystal structure described by Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1) and four equivalent Nb(1) atoms. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Cs(Nb3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.412
_cell_length_b   9.851
_cell_length_c   9.851
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.795
_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  0.500  0.000  0.000  1.0
  Nb  Nb1  1  0.749  0.377  0.891  1.0
  Nb  Nb2  1  0.749  0.109  0.486  1.0
  Nb  Nb3  1  0.749  0.514  0.623  1.0
  Nb  Nb4  1  0.251  0.623  0.109  1.0
  Nb  Nb5  1  0.251  0.891  0.514  1.0
  Nb  Nb6  1  0.251  0.486  0.377  1.0
  S  S7  1  0.751  0.667  0.333  1.0
  S  S8  1  0.249  0.333  0.667  1.0
  S  S9  1  0.754  0.060  0.709  1.0
  S  S10  1  0.754  0.291  0.351  1.0
  S  S11  1  0.754  0.649  0.940  1.0
  S  S12  1  0.246  0.940  0.291  1.0
  S  S13  1  0.246  0.709  0.649  1.0
  S  S14  1  0.246  0.351  0.060  1.0
[/CIF]
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The crystal structure described by Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. Cs(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Cs(1) and four equivalent Nb(1) atoms. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Cs(Nb3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.412
_cell_length_b   9.851
_cell_length_c   9.851
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.795
_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  0.500  0.000  0.000  1.0
  Nb  Nb1  1  0.749  0.377  0.891  1.0
  Nb  Nb2  1  0.749  0.109  0.486  1.0
  Nb  Nb3  1  0.749  0.514  0.623  1.0
  Nb  Nb4  1  0.251  0.623  0.109  1.0
  Nb  Nb5  1  0.251  0.891  0.514  1.0
  Nb  Nb6  1  0.251  0.486  0.377  1.0
  S  S7  1  0.751  0.667  0.333  1.0
  S  S8  1  0.249  0.333  0.667  1.0
  S  S9  1  0.754  0.060  0.709  1.0
  S  S10  1  0.754  0.291  0.351  1.0
  S  S11  1  0.754  0.649  0.940  1.0
  S  S12  1  0.246  0.940  0.291  1.0
  S  S13  1  0.246  0.709  0.649  1.0
  S  S14  1  0.246  0.351  0.060  1.0
[/CIF]
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