The material described by (Nb3S4)2Zn is Ilmenite-like structured and crystallizes in the trigonal P-3 space group. The structure consists of one 7440-66-6 atom inside a Nb3S4 framework. In the Nb3S4 framework, Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted corner, face, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to 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 Crystallographic Information File (CIF) [CIF]
data_Nb6ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.679
_cell_length_b   9.679
_cell_length_c   3.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.958
_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
  Nb  Nb0  1  0.115  0.628  0.250  1.0
  Nb  Nb1  1  0.514  0.885  0.250  1.0
  Nb  Nb2  1  0.372  0.486  0.250  1.0
  Nb  Nb3  1  0.885  0.372  0.750  1.0
  Nb  Nb4  1  0.486  0.115  0.750  1.0
  Nb  Nb5  1  0.628  0.514  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.500  1.0
  S  S7  1  0.667  0.333  0.250  1.0
  S  S8  1  0.333  0.667  0.750  1.0
  S  S9  1  0.288  0.943  0.251  1.0
  S  S10  1  0.655  0.712  0.251  1.0
  S  S11  1  0.057  0.345  0.251  1.0
  S  S12  1  0.712  0.057  0.749  1.0
  S  S13  1  0.345  0.288  0.749  1.0
  S  S14  1  0.943  0.655  0.749  1.0
[/CIF]
.
The material described by (Nb3S4)2Zn is Ilmenite-like structured and crystallizes in the trigonal P-3 space group. The structure consists of one 7440-66-6 atom inside a Nb3S4 framework. In the Nb3S4 framework, Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted corner, face, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to 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 Crystallographic Information File (CIF) [CIF]
data_Nb6ZnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.679
_cell_length_b   9.679
_cell_length_c   3.389
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.958
_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
  Nb  Nb0  1  0.115  0.628  0.250  1.0
  Nb  Nb1  1  0.514  0.885  0.250  1.0
  Nb  Nb2  1  0.372  0.486  0.250  1.0
  Nb  Nb3  1  0.885  0.372  0.750  1.0
  Nb  Nb4  1  0.486  0.115  0.750  1.0
  Nb  Nb5  1  0.628  0.514  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.500  1.0
  S  S7  1  0.667  0.333  0.250  1.0
  S  S8  1  0.333  0.667  0.750  1.0
  S  S9  1  0.288  0.943  0.251  1.0
  S  S10  1  0.655  0.712  0.251  1.0
  S  S11  1  0.057  0.345  0.251  1.0
  S  S12  1  0.712  0.057  0.749  1.0
  S  S13  1  0.345  0.288  0.749  1.0
  S  S14  1  0.943  0.655  0.749  1.0
[/CIF]
.