The structure described by Li2NbS3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, edges with three equivalent Li(2)S6 octahedra, and edges with four equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with four equivalent Nb(1)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Li site, Li(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with six equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted NbS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF card [CIF]
data_Li2NbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.255
_cell_length_b   6.208
_cell_length_c   6.479
_cell_angle_alpha   81.671
_cell_angle_beta   79.291
_cell_angle_gamma   120.288
_symmetry_Int_Tables_number   1
_cell_volume   204.867
_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
  Li  Li0  1  0.136  0.821  0.497  1.0
  Li  Li1  1  0.864  0.179  0.503  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Nb  Nb4  1  0.641  0.280  0.998  1.0
  Nb  Nb5  1  0.359  0.720  0.002  1.0
  S  S6  1  0.724  0.726  0.771  1.0
  S  S7  1  0.575  0.915  0.260  1.0
  S  S8  1  0.926  0.573  0.229  1.0
  S  S9  1  0.425  0.085  0.740  1.0
  S  S10  1  0.074  0.427  0.771  1.0
  S  S11  1  0.276  0.274  0.229  1.0
[/CIF]
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The structure described by Li2NbS3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, edges with three equivalent Li(2)S6 octahedra, and edges with four equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with four equivalent Nb(1)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with four equivalent Nb(1)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Li site, Li(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with six equivalent Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form distorted NbS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Nb(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the CIF card [CIF]
data_Li2NbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.255
_cell_length_b   6.208
_cell_length_c   6.479
_cell_angle_alpha   81.671
_cell_angle_beta   79.291
_cell_angle_gamma   120.288
_symmetry_Int_Tables_number   1
_cell_volume   204.867
_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
  Li  Li0  1  0.136  0.821  0.497  1.0
  Li  Li1  1  0.864  0.179  0.503  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Nb  Nb4  1  0.641  0.280  0.998  1.0
  Nb  Nb5  1  0.359  0.720  0.002  1.0
  S  S6  1  0.724  0.726  0.771  1.0
  S  S7  1  0.575  0.915  0.260  1.0
  S  S8  1  0.926  0.573  0.229  1.0
  S  S9  1  0.425  0.085  0.740  1.0
  S  S10  1  0.074  0.427  0.771  1.0
  S  S11  1  0.276  0.274  0.229  1.0
[/CIF]
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