The structure described by Li3NbS4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one S(2) and five equivalent S(1) atoms to form LiS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with nine equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with nine equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are two inequivalent S sites. In the first S site, S(1) is bonded to five equivalent Li(1) and one Nb(1) atom to form SLi5Nb octahedra that share corners with two equivalent S(2)Li3Nb3 octahedra, corners with four equivalent S(1)Li5Nb octahedra, edges with three equivalent S(2)Li3Nb3 octahedra, and edges with nine equivalent S(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form SLi3Nb3 octahedra that share corners with six equivalent S(1)Li5Nb octahedra, edges with three equivalent S(2)Li3Nb3 octahedra, and edges with nine equivalent S(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 8-16°. is represented by the CIF file [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.930
_cell_length_b   8.930
_cell_length_c   8.930
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   548.153
_cell_formula_units_Z   4
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
  Li  Li0  1  1.000  0.499  0.238  1.0
  Li  Li1  1  0.499  1.000  0.238  1.0
  Li  Li2  1  0.762  0.262  0.762  1.0
  Li  Li3  1  0.738  0.501  0.501  1.0
  Li  Li4  1  0.762  0.762  0.262  1.0
  Li  Li5  1  0.238  0.499  1.000  1.0
  Li  Li6  1  0.501  0.501  0.738  1.0
  Li  Li7  1  0.499  0.238  1.000  1.0
  Li  Li8  1  1.000  0.238  0.499  1.0
  Li  Li9  1  0.501  0.738  0.501  1.0
  Li  Li10  1  0.238  1.000  0.499  1.0
  Li  Li11  1  0.262  0.762  0.762  1.0
  Nb  Nb12  1  0.718  0.000  0.000  1.0
  Nb  Nb13  1  0.282  0.282  0.282  1.0
  Nb  Nb14  1  0.000  0.718  0.000  1.0
  Nb  Nb15  1  0.000  1.000  0.718  1.0
  S  S16  1  0.758  0.244  0.244  1.0
  S  S17  1  0.756  0.514  0.000  1.0
  S  S18  1  0.229  0.000  1.000  1.0
  S  S19  1  1.000  0.229  1.000  1.0
  S  S20  1  1.000  1.000  0.229  1.0
  S  S21  1  0.486  0.486  0.242  1.0
  S  S22  1  0.486  0.242  0.486  1.0
  S  S23  1  0.514  0.000  0.756  1.0
  S  S24  1  0.000  0.514  0.756  1.0
  S  S25  1  0.242  0.486  0.486  1.0
  S  S26  1  0.244  0.758  0.244  1.0
  S  S27  1  0.756  0.000  0.514  1.0
  S  S28  1  0.244  0.244  0.758  1.0
  S  S29  1  0.771  0.771  0.771  1.0
  S  S30  1  0.514  0.756  1.000  1.0
  S  S31  1  0.000  0.756  0.514  1.0
[/CIF]
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The structure described by Li3NbS4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one S(2) and five equivalent S(1) atoms to form LiS6 octahedra that share corners with two equivalent Nb(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with nine equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with nine equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are two inequivalent S sites. In the first S site, S(1) is bonded to five equivalent Li(1) and one Nb(1) atom to form SLi5Nb octahedra that share corners with two equivalent S(2)Li3Nb3 octahedra, corners with four equivalent S(1)Li5Nb octahedra, edges with three equivalent S(2)Li3Nb3 octahedra, and edges with nine equivalent S(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form SLi3Nb3 octahedra that share corners with six equivalent S(1)Li5Nb octahedra, edges with three equivalent S(2)Li3Nb3 octahedra, and edges with nine equivalent S(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 8-16°. is represented by the CIF file [CIF]
data_Li3NbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.930
_cell_length_b   8.930
_cell_length_c   8.930
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   548.153
_cell_formula_units_Z   4
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
  Li  Li0  1  1.000  0.499  0.238  1.0
  Li  Li1  1  0.499  1.000  0.238  1.0
  Li  Li2  1  0.762  0.262  0.762  1.0
  Li  Li3  1  0.738  0.501  0.501  1.0
  Li  Li4  1  0.762  0.762  0.262  1.0
  Li  Li5  1  0.238  0.499  1.000  1.0
  Li  Li6  1  0.501  0.501  0.738  1.0
  Li  Li7  1  0.499  0.238  1.000  1.0
  Li  Li8  1  1.000  0.238  0.499  1.0
  Li  Li9  1  0.501  0.738  0.501  1.0
  Li  Li10  1  0.238  1.000  0.499  1.0
  Li  Li11  1  0.262  0.762  0.762  1.0
  Nb  Nb12  1  0.718  0.000  0.000  1.0
  Nb  Nb13  1  0.282  0.282  0.282  1.0
  Nb  Nb14  1  0.000  0.718  0.000  1.0
  Nb  Nb15  1  0.000  1.000  0.718  1.0
  S  S16  1  0.758  0.244  0.244  1.0
  S  S17  1  0.756  0.514  0.000  1.0
  S  S18  1  0.229  0.000  1.000  1.0
  S  S19  1  1.000  0.229  1.000  1.0
  S  S20  1  1.000  1.000  0.229  1.0
  S  S21  1  0.486  0.486  0.242  1.0
  S  S22  1  0.486  0.242  0.486  1.0
  S  S23  1  0.514  0.000  0.756  1.0
  S  S24  1  0.000  0.514  0.756  1.0
  S  S25  1  0.242  0.486  0.486  1.0
  S  S26  1  0.244  0.758  0.244  1.0
  S  S27  1  0.756  0.000  0.514  1.0
  S  S28  1  0.244  0.244  0.758  1.0
  S  S29  1  0.771  0.771  0.771  1.0
  S  S30  1  0.514  0.756  1.000  1.0
  S  S31  1  0.000  0.756  0.514  1.0
[/CIF]
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