The material described by Li6SbS2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Sb(1) and two equivalent S(1) atoms to form distorted LiSb2S2 tetrahedra that share corners with six equivalent Li(2)S4 tetrahedra, corners with ten equivalent Li(1)Sb2S2 tetrahedra,  an edgeedge with one Li(2)S4 tetrahedra, and edges with five equivalent Li(1)Sb2S2 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with twelve equivalent Li(1)Sb2S2 tetrahedra, edges with two equivalent Li(1)Sb2S2 tetrahedra, and edges with four equivalent Li(2)S4 tetrahedra. Sb(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms. S(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Li(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6SbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.118
_cell_length_b   10.118
_cell_length_c   10.118
_cell_angle_alpha   156.948
_cell_angle_beta   156.948
_cell_angle_gamma   32.829
_symmetry_Int_Tables_number   1
_cell_volume   158.686
_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
  Li  Li0  1  0.602  0.102  0.500  1.0
  Li  Li1  1  0.102  0.602  0.500  1.0
  Li  Li2  1  0.398  0.898  0.500  1.0
  Li  Li3  1  0.750  0.250  0.500  1.0
  Li  Li4  1  0.250  0.750  0.500  1.0
  Li  Li5  1  0.898  0.398  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.176  0.176  0.000  1.0
  S  S8  1  0.824  0.824  0.000  1.0
[/CIF]
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The material described by Li6SbS2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Sb(1) and two equivalent S(1) atoms to form distorted LiSb2S2 tetrahedra that share corners with six equivalent Li(2)S4 tetrahedra, corners with ten equivalent Li(1)Sb2S2 tetrahedra,  an edgeedge with one Li(2)S4 tetrahedra, and edges with five equivalent Li(1)Sb2S2 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with twelve equivalent Li(1)Sb2S2 tetrahedra, edges with two equivalent Li(1)Sb2S2 tetrahedra, and edges with four equivalent Li(2)S4 tetrahedra. Sb(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms. S(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Li(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6SbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.118
_cell_length_b   10.118
_cell_length_c   10.118
_cell_angle_alpha   156.948
_cell_angle_beta   156.948
_cell_angle_gamma   32.829
_symmetry_Int_Tables_number   1
_cell_volume   158.686
_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
  Li  Li0  1  0.602  0.102  0.500  1.0
  Li  Li1  1  0.102  0.602  0.500  1.0
  Li  Li2  1  0.398  0.898  0.500  1.0
  Li  Li3  1  0.750  0.250  0.500  1.0
  Li  Li4  1  0.250  0.750  0.500  1.0
  Li  Li5  1  0.898  0.398  0.500  1.0
  Sb  Sb6  1  0.500  0.500  0.000  1.0
  S  S7  1  0.176  0.176  0.000  1.0
  S  S8  1  0.824  0.824  0.000  1.0
[/CIF]
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