The material structure described by K(Nb3S4)2 crystallizes in the trigonal P-3 space group. K(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 face, corner, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded to one K(1) and four equivalent Nb(1) atoms to form distorted SKNb4 trigonal bipyramids that share corners with two equivalent S(1)Nb6 pentagonal pyramids, corners with nine equivalent S(2)KNb4 trigonal bipyramids, edges with three equivalent S(1)Nb6 pentagonal pyramids, and edges with four equivalent S(2)KNb4 trigonal bipyramids. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent S(2)KNb4 trigonal bipyramids, edges with nine equivalent S(2)KNb4 trigonal bipyramids, and faces with two equivalent S(1)Nb6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(Nb3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.734
_cell_length_b   9.734
_cell_length_c   3.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   280.041
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Nb  Nb1  1  0.623  0.514  0.251  1.0
  Nb  Nb2  1  0.891  0.377  0.251  1.0
  Nb  Nb3  1  0.486  0.109  0.251  1.0
  Nb  Nb4  1  0.377  0.486  0.749  1.0
  Nb  Nb5  1  0.109  0.623  0.749  1.0
  Nb  Nb6  1  0.514  0.891  0.749  1.0
  S  S7  1  0.333  0.667  0.249  1.0
  S  S8  1  0.667  0.333  0.751  1.0
  S  S9  1  0.942  0.655  0.248  1.0
  S  S10  1  0.713  0.058  0.248  1.0
  S  S11  1  0.345  0.287  0.248  1.0
  S  S12  1  0.058  0.345  0.752  1.0
  S  S13  1  0.287  0.942  0.752  1.0
  S  S14  1  0.655  0.713  0.752  1.0
[/CIF]
.
The material structure described by K(Nb3S4)2 crystallizes in the trigonal P-3 space group. K(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 face, corner, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent S sites. In the first S site, S(2) is bonded to one K(1) and four equivalent Nb(1) atoms to form distorted SKNb4 trigonal bipyramids that share corners with two equivalent S(1)Nb6 pentagonal pyramids, corners with nine equivalent S(2)KNb4 trigonal bipyramids, edges with three equivalent S(1)Nb6 pentagonal pyramids, and edges with four equivalent S(2)KNb4 trigonal bipyramids. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent S(2)KNb4 trigonal bipyramids, edges with nine equivalent S(2)KNb4 trigonal bipyramids, and faces with two equivalent S(1)Nb6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_K(Nb3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.734
_cell_length_b   9.734
_cell_length_c   3.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   280.041
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Nb  Nb1  1  0.623  0.514  0.251  1.0
  Nb  Nb2  1  0.891  0.377  0.251  1.0
  Nb  Nb3  1  0.486  0.109  0.251  1.0
  Nb  Nb4  1  0.377  0.486  0.749  1.0
  Nb  Nb5  1  0.109  0.623  0.749  1.0
  Nb  Nb6  1  0.514  0.891  0.749  1.0
  S  S7  1  0.333  0.667  0.249  1.0
  S  S8  1  0.667  0.333  0.751  1.0
  S  S9  1  0.942  0.655  0.248  1.0
  S  S10  1  0.713  0.058  0.248  1.0
  S  S11  1  0.345  0.287  0.248  1.0
  S  S12  1  0.058  0.345  0.752  1.0
  S  S13  1  0.287  0.942  0.752  1.0
  S  S14  1  0.655  0.713  0.752  1.0
[/CIF]
.