The compound described by Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 two equivalent Nb(1)S6 octahedra, corners with two equivalent Nb(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. 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 two equivalent Nb(1)S6 octahedra, corners with two equivalent Nb(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. 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 three equivalent Nb(1)S6 octahedra, edges with three equivalent Nb(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form 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(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Nb site, Nb(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form 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 6-9°. 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), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the CIF card [CIF]
data_Li2NbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   6.204
_cell_length_c   12.464
_cell_angle_alpha   84.420
_cell_angle_beta   84.420
_cell_angle_gamma   119.549
_symmetry_Int_Tables_number   1
_cell_volume   409.443
_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  0.852  0.677  0.999  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.913  0.087  0.750  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.323  0.148  0.501  1.0
  Li  Li5  1  0.677  0.852  0.499  1.0
  Li  Li6  1  0.087  0.913  0.250  1.0
  Li  Li7  1  0.148  0.323  0.001  1.0
  Nb  Nb8  1  0.727  0.273  0.250  1.0
  Nb  Nb9  1  0.554  0.446  0.750  1.0
  Nb  Nb10  1  0.446  0.554  0.250  1.0
  Nb  Nb11  1  0.273  0.727  0.750  1.0
  S  S12  1  0.949  0.774  0.635  1.0
  S  S13  1  0.705  0.532  0.380  1.0
  S  S14  1  0.877  0.399  0.864  1.0
  S  S15  1  0.468  0.295  0.120  1.0
  S  S16  1  0.774  0.949  0.135  1.0
  S  S17  1  0.399  0.877  0.364  1.0
  S  S18  1  0.601  0.123  0.636  1.0
  S  S19  1  0.226  0.051  0.865  1.0
  S  S20  1  0.532  0.705  0.880  1.0
  S  S21  1  0.123  0.601  0.136  1.0
  S  S22  1  0.295  0.468  0.620  1.0
  S  S23  1  0.051  0.226  0.365  1.0
[/CIF]
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The compound described by Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 two equivalent Nb(1)S6 octahedra, corners with two equivalent Nb(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. 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 two equivalent Nb(1)S6 octahedra, corners with two equivalent Nb(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Nb(2)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. 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 three equivalent Nb(1)S6 octahedra, edges with three equivalent Nb(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form 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(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Nb site, Nb(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form 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 6-9°. 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), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Nb(1), and one Nb(2) atom to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. is represented by the CIF card [CIF]
data_Li2NbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   6.204
_cell_length_c   12.464
_cell_angle_alpha   84.420
_cell_angle_beta   84.420
_cell_angle_gamma   119.549
_symmetry_Int_Tables_number   1
_cell_volume   409.443
_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  0.852  0.677  0.999  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.913  0.087  0.750  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.323  0.148  0.501  1.0
  Li  Li5  1  0.677  0.852  0.499  1.0
  Li  Li6  1  0.087  0.913  0.250  1.0
  Li  Li7  1  0.148  0.323  0.001  1.0
  Nb  Nb8  1  0.727  0.273  0.250  1.0
  Nb  Nb9  1  0.554  0.446  0.750  1.0
  Nb  Nb10  1  0.446  0.554  0.250  1.0
  Nb  Nb11  1  0.273  0.727  0.750  1.0
  S  S12  1  0.949  0.774  0.635  1.0
  S  S13  1  0.705  0.532  0.380  1.0
  S  S14  1  0.877  0.399  0.864  1.0
  S  S15  1  0.468  0.295  0.120  1.0
  S  S16  1  0.774  0.949  0.135  1.0
  S  S17  1  0.399  0.877  0.364  1.0
  S  S18  1  0.601  0.123  0.636  1.0
  S  S19  1  0.226  0.051  0.865  1.0
  S  S20  1  0.532  0.705  0.880  1.0
  S  S21  1  0.123  0.601  0.136  1.0
  S  S22  1  0.295  0.468  0.620  1.0
  S  S23  1  0.051  0.226  0.365  1.0
[/CIF]
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