The material described by Li5SbS4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Sb(1)S4 trigonal pyramids. Sb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted SbS4 trigonal pyramids that share corners with four equivalent Li(2)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), four equivalent Li(1), and one Sb(1) atom to form distorted SLi5Sb octahedra that share corners with two equivalent S(1)Li5Sb octahedra, corners with eight equivalent S(2)Li3Sb tetrahedra, and edges with two equivalent S(1)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 36-69°. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one Sb(1) atom to form distorted SLi3Sb tetrahedra that share corners with eight equivalent S(1)Li5Sb octahedra and corners with two equivalent S(2)Li3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 49-78°. is represented by the CIF card [CIF]
data_Li5SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   7.733
_cell_length_c   9.291
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.885
_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  0.242  0.768  0.798  1.0
  Li  Li1  1  0.242  0.232  0.798  1.0
  Li  Li2  1  0.780  0.500  0.000  1.0
  Li  Li3  1  0.242  0.768  0.202  1.0
  Li  Li4  1  0.242  0.232  0.202  1.0
  Li  Li5  1  0.758  0.732  0.298  1.0
  Li  Li6  1  0.758  0.268  0.298  1.0
  Li  Li7  1  0.220  0.000  0.500  1.0
  Li  Li8  1  0.758  0.732  0.702  1.0
  Li  Li9  1  0.758  0.268  0.702  1.0
  Sb  Sb10  1  0.823  0.000  0.000  1.0
  Sb  Sb11  1  0.177  0.500  0.500  1.0
  S  S12  1  0.976  0.000  0.716  1.0
  S  S13  1  0.530  0.760  0.000  1.0
  S  S14  1  0.530  0.240  0.000  1.0
  S  S15  1  0.976  0.000  0.284  1.0
  S  S16  1  0.024  0.500  0.216  1.0
  S  S17  1  0.470  0.740  0.500  1.0
  S  S18  1  0.470  0.260  0.500  1.0
  S  S19  1  0.024  0.500  0.784  1.0
[/CIF]
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The material described by Li5SbS4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one S(2) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Sb(1)S4 trigonal pyramids. Sb(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted SbS4 trigonal pyramids that share corners with four equivalent Li(2)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), four equivalent Li(1), and one Sb(1) atom to form distorted SLi5Sb octahedra that share corners with two equivalent S(1)Li5Sb octahedra, corners with eight equivalent S(2)Li3Sb tetrahedra, and edges with two equivalent S(1)Li5Sb octahedra. The corner-sharing octahedral tilt angles range from 36-69°. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one Sb(1) atom to form distorted SLi3Sb tetrahedra that share corners with eight equivalent S(1)Li5Sb octahedra and corners with two equivalent S(2)Li3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 49-78°. is represented by the CIF card [CIF]
data_Li5SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   7.733
_cell_length_c   9.291
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.885
_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  0.242  0.768  0.798  1.0
  Li  Li1  1  0.242  0.232  0.798  1.0
  Li  Li2  1  0.780  0.500  0.000  1.0
  Li  Li3  1  0.242  0.768  0.202  1.0
  Li  Li4  1  0.242  0.232  0.202  1.0
  Li  Li5  1  0.758  0.732  0.298  1.0
  Li  Li6  1  0.758  0.268  0.298  1.0
  Li  Li7  1  0.220  0.000  0.500  1.0
  Li  Li8  1  0.758  0.732  0.702  1.0
  Li  Li9  1  0.758  0.268  0.702  1.0
  Sb  Sb10  1  0.823  0.000  0.000  1.0
  Sb  Sb11  1  0.177  0.500  0.500  1.0
  S  S12  1  0.976  0.000  0.716  1.0
  S  S13  1  0.530  0.760  0.000  1.0
  S  S14  1  0.530  0.240  0.000  1.0
  S  S15  1  0.976  0.000  0.284  1.0
  S  S16  1  0.024  0.500  0.216  1.0
  S  S17  1  0.470  0.740  0.500  1.0
  S  S18  1  0.470  0.260  0.500  1.0
  S  S19  1  0.024  0.500  0.784  1.0
[/CIF]
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