The compound described by Nb3S4 is Corundum-like structured and crystallizes in the hexagonal P6_3/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-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 to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.675
_cell_length_b   9.675
_cell_length_c   3.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   276.403
_cell_formula_units_Z   2
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  0.515  0.888  0.750  1.0
  Nb  Nb1  1  0.627  0.515  0.250  1.0
  Nb  Nb2  1  0.888  0.373  0.250  1.0
  Nb  Nb3  1  0.112  0.627  0.750  1.0
  Nb  Nb4  1  0.373  0.485  0.750  1.0
  Nb  Nb5  1  0.485  0.112  0.250  1.0
  S  S6  1  0.654  0.712  0.750  1.0
  S  S7  1  0.942  0.654  0.250  1.0
  S  S8  1  0.712  0.058  0.250  1.0
  S  S9  1  0.288  0.942  0.750  1.0
  S  S10  1  0.058  0.346  0.750  1.0
  S  S11  1  0.346  0.288  0.250  1.0
  S  S12  1  0.333  0.667  0.250  1.0
  S  S13  1  0.667  0.333  0.750  1.0
[/CIF]
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The compound described by Nb3S4 is Corundum-like structured and crystallizes in the hexagonal P6_3/m space group. Nb(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted corner, edge, and face-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 to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. In the second S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.675
_cell_length_b   9.675
_cell_length_c   3.410
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   276.403
_cell_formula_units_Z   2
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  0.515  0.888  0.750  1.0
  Nb  Nb1  1  0.627  0.515  0.250  1.0
  Nb  Nb2  1  0.888  0.373  0.250  1.0
  Nb  Nb3  1  0.112  0.627  0.750  1.0
  Nb  Nb4  1  0.373  0.485  0.750  1.0
  Nb  Nb5  1  0.485  0.112  0.250  1.0
  S  S6  1  0.654  0.712  0.750  1.0
  S  S7  1  0.942  0.654  0.250  1.0
  S  S8  1  0.712  0.058  0.250  1.0
  S  S9  1  0.288  0.942  0.750  1.0
  S  S10  1  0.058  0.346  0.750  1.0
  S  S11  1  0.346  0.288  0.250  1.0
  S  S12  1  0.333  0.667  0.250  1.0
  S  S13  1  0.667  0.333  0.750  1.0
[/CIF]
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