The material described by Li7(SbS)2 crystallizes in the triclinic P-1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Sb(1), one Sb(2), and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent Sb(1), one S(1), and one S(2) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), one S(1), and one S(2) atom. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Sb(1), three equivalent Sb(2), and one S(2) atom. In the fifth Li site, Li(5) is bonded to one Sb(2), one S(1), and two equivalent S(2) atoms to form distorted edge-sharing LiSbS3 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(2), and two equivalent S(1) atoms. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Sb(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), two equivalent Li(2), one Sb(1), and one Sb(2) atom. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), three equivalent Li(4), and one Sb(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), two equivalent Li(1), and two equivalent Li(6) atoms. In the second S site, S(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(5), and two equivalent Li(7) atoms to form edge-sharing SLi7 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li7(SbS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.630
_cell_length_b   8.685
_cell_length_c   8.764
_cell_angle_alpha   80.546
_cell_angle_beta   85.413
_cell_angle_gamma   84.888
_symmetry_Int_Tables_number   1
_cell_volume   420.109
_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  0.514  0.178  0.937  1.0
  Li  Li1  1  0.083  0.740  0.815  1.0
  Li  Li2  1  0.654  0.725  0.674  1.0
  Li  Li3  1  0.239  0.616  0.467  1.0
  Li  Li4  1  0.492  0.047  0.655  1.0
  Li  Li5  1  0.032  0.133  0.910  1.0
  Li  Li6  1  0.990  0.065  0.626  1.0
  Li  Li7  1  0.010  0.935  0.374  1.0
  Li  Li8  1  0.968  0.867  0.090  1.0
  Li  Li9  1  0.508  0.953  0.345  1.0
  Li  Li10  1  0.761  0.384  0.533  1.0
  Li  Li11  1  0.346  0.275  0.326  1.0
  Li  Li12  1  0.917  0.260  0.185  1.0
  Li  Li13  1  0.486  0.822  0.063  1.0
  Sb  Sb14  1  0.850  0.452  0.886  1.0
  Sb  Sb15  1  0.234  0.337  0.677  1.0
  Sb  Sb16  1  0.766  0.663  0.323  1.0
  Sb  Sb17  1  0.150  0.548  0.114  1.0
  S  S18  1  0.763  0.946  0.857  1.0
  S  S19  1  0.281  0.848  0.579  1.0
  S  S20  1  0.719  0.152  0.421  1.0
  S  S21  1  0.237  0.054  0.143  1.0
[/CIF]
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The material described by Li7(SbS)2 crystallizes in the triclinic P-1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Sb(1), one Sb(2), and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent Sb(1), one S(1), and one S(2) atom. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), one S(1), and one S(2) atom. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Sb(1), three equivalent Sb(2), and one S(2) atom. In the fifth Li site, Li(5) is bonded to one Sb(2), one S(1), and two equivalent S(2) atoms to form distorted edge-sharing LiSbS3 tetrahedra. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(2), and two equivalent S(1) atoms. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Sb(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(6), two equivalent Li(2), one Sb(1), and one Sb(2) atom. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to one Li(1), one Li(3), one Li(5), one Li(6), one Li(7), three equivalent Li(4), and one Sb(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), two equivalent Li(1), and two equivalent Li(6) atoms. In the second S site, S(2) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(5), and two equivalent Li(7) atoms to form edge-sharing SLi7 pentagonal bipyramids. is represented by the CIF file [CIF]
data_Li7(SbS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.630
_cell_length_b   8.685
_cell_length_c   8.764
_cell_angle_alpha   80.546
_cell_angle_beta   85.413
_cell_angle_gamma   84.888
_symmetry_Int_Tables_number   1
_cell_volume   420.109
_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  0.514  0.178  0.937  1.0
  Li  Li1  1  0.083  0.740  0.815  1.0
  Li  Li2  1  0.654  0.725  0.674  1.0
  Li  Li3  1  0.239  0.616  0.467  1.0
  Li  Li4  1  0.492  0.047  0.655  1.0
  Li  Li5  1  0.032  0.133  0.910  1.0
  Li  Li6  1  0.990  0.065  0.626  1.0
  Li  Li7  1  0.010  0.935  0.374  1.0
  Li  Li8  1  0.968  0.867  0.090  1.0
  Li  Li9  1  0.508  0.953  0.345  1.0
  Li  Li10  1  0.761  0.384  0.533  1.0
  Li  Li11  1  0.346  0.275  0.326  1.0
  Li  Li12  1  0.917  0.260  0.185  1.0
  Li  Li13  1  0.486  0.822  0.063  1.0
  Sb  Sb14  1  0.850  0.452  0.886  1.0
  Sb  Sb15  1  0.234  0.337  0.677  1.0
  Sb  Sb16  1  0.766  0.663  0.323  1.0
  Sb  Sb17  1  0.150  0.548  0.114  1.0
  S  S18  1  0.763  0.946  0.857  1.0
  S  S19  1  0.281  0.848  0.579  1.0
  S  S20  1  0.719  0.152  0.421  1.0
  S  S21  1  0.237  0.054  0.143  1.0
[/CIF]
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