The crystal structure described by Li6SbS2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Sb(1) and one S(1) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Li(2) and six equivalent Li(1) atoms. S(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Li(3) atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. is represented by the CIF card [CIF]
data_Li6SbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.829
_cell_length_b   10.829
_cell_length_c   6.525
_cell_angle_alpha   88.730
_cell_angle_beta   88.730
_cell_angle_gamma   26.939
_symmetry_Int_Tables_number   1
_cell_volume   346.555
_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  0.339  0.532  0.126  1.0
  Li  Li1  1  0.532  0.339  0.626  1.0
  Li  Li2  1  0.906  0.847  0.423  1.0
  Li  Li3  1  0.847  0.906  0.923  1.0
  Li  Li4  1  0.349  0.204  0.368  1.0
  Li  Li5  1  0.204  0.349  0.868  1.0
  Li  Li6  1  0.796  0.651  0.132  1.0
  Li  Li7  1  0.651  0.796  0.632  1.0
  Li  Li8  1  0.153  0.094  0.077  1.0
  Li  Li9  1  0.094  0.153  0.577  1.0
  Li  Li10  1  0.468  0.661  0.374  1.0
  Li  Li11  1  0.661  0.468  0.874  1.0
  Sb  Sb12  1  0.908  0.092  0.250  1.0
  Sb  Sb13  1  0.092  0.908  0.750  1.0
  S  S14  1  0.089  0.566  0.159  1.0
  S  S15  1  0.566  0.089  0.659  1.0
  S  S16  1  0.434  0.911  0.341  1.0
  S  S17  1  0.911  0.434  0.841  1.0
[/CIF]
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The crystal structure described by Li6SbS2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Sb(1) and one S(1) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Li(2) and six equivalent Li(1) atoms. S(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Li(3) atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. is represented by the CIF card [CIF]
data_Li6SbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.829
_cell_length_b   10.829
_cell_length_c   6.525
_cell_angle_alpha   88.730
_cell_angle_beta   88.730
_cell_angle_gamma   26.939
_symmetry_Int_Tables_number   1
_cell_volume   346.555
_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  0.339  0.532  0.126  1.0
  Li  Li1  1  0.532  0.339  0.626  1.0
  Li  Li2  1  0.906  0.847  0.423  1.0
  Li  Li3  1  0.847  0.906  0.923  1.0
  Li  Li4  1  0.349  0.204  0.368  1.0
  Li  Li5  1  0.204  0.349  0.868  1.0
  Li  Li6  1  0.796  0.651  0.132  1.0
  Li  Li7  1  0.651  0.796  0.632  1.0
  Li  Li8  1  0.153  0.094  0.077  1.0
  Li  Li9  1  0.094  0.153  0.577  1.0
  Li  Li10  1  0.468  0.661  0.374  1.0
  Li  Li11  1  0.661  0.468  0.874  1.0
  Sb  Sb12  1  0.908  0.092  0.250  1.0
  Sb  Sb13  1  0.092  0.908  0.750  1.0
  S  S14  1  0.089  0.566  0.159  1.0
  S  S15  1  0.566  0.089  0.659  1.0
  S  S16  1  0.434  0.911  0.341  1.0
  S  S17  1  0.911  0.434  0.841  1.0
[/CIF]
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