The material described by Li5BiS4 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 Bi(1)S4 tetrahedra. Bi(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted BiS4 tetrahedra 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 Bi(1) atom to form distorted SLi5Bi octahedra that share corners with two equivalent S(1)Li5Bi octahedra, corners with eight equivalent S(2)Li3Bi tetrahedra, and edges with two equivalent S(1)Li5Bi octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one Bi(1) atom to form distorted SLi3Bi tetrahedra that share corners with eight equivalent S(1)Li5Bi octahedra and corners with two equivalent S(2)Li3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 50-76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.781
_cell_length_b   7.842
_cell_length_c   9.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.265
_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  0.763  0.798  1.0
  Li  Li1  1  0.242  0.237  0.798  1.0
  Li  Li2  1  0.767  0.500  0.000  1.0
  Li  Li3  1  0.242  0.763  0.202  1.0
  Li  Li4  1  0.242  0.237  0.202  1.0
  Li  Li5  1  0.758  0.737  0.298  1.0
  Li  Li6  1  0.758  0.263  0.298  1.0
  Li  Li7  1  0.233  0.000  0.500  1.0
  Li  Li8  1  0.758  0.737  0.702  1.0
  Li  Li9  1  0.758  0.263  0.702  1.0
  Bi  Bi10  1  0.809  0.000  0.000  1.0
  Bi  Bi11  1  0.191  0.500  0.500  1.0
  S  S12  1  0.990  0.000  0.719  1.0
  S  S13  1  0.517  0.750  0.000  1.0
  S  S14  1  0.517  0.250  0.000  1.0
  S  S15  1  0.990  0.000  0.281  1.0
  S  S16  1  0.010  0.500  0.219  1.0
  S  S17  1  0.483  0.750  0.500  1.0
  S  S18  1  0.483  0.250  0.500  1.0
  S  S19  1  0.010  0.500  0.781  1.0
[/CIF]
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The material described by Li5BiS4 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 Bi(1)S4 tetrahedra. Bi(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted BiS4 tetrahedra 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 Bi(1) atom to form distorted SLi5Bi octahedra that share corners with two equivalent S(1)Li5Bi octahedra, corners with eight equivalent S(2)Li3Bi tetrahedra, and edges with two equivalent S(1)Li5Bi octahedra. The corner-sharing octahedral tilt angles range from 44-69°. In the second S site, S(2) is bonded to one Li(2), two equivalent Li(1), and one Bi(1) atom to form distorted SLi3Bi tetrahedra that share corners with eight equivalent S(1)Li5Bi octahedra and corners with two equivalent S(2)Li3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 50-76°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.781
_cell_length_b   7.842
_cell_length_c   9.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.265
_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  0.763  0.798  1.0
  Li  Li1  1  0.242  0.237  0.798  1.0
  Li  Li2  1  0.767  0.500  0.000  1.0
  Li  Li3  1  0.242  0.763  0.202  1.0
  Li  Li4  1  0.242  0.237  0.202  1.0
  Li  Li5  1  0.758  0.737  0.298  1.0
  Li  Li6  1  0.758  0.263  0.298  1.0
  Li  Li7  1  0.233  0.000  0.500  1.0
  Li  Li8  1  0.758  0.737  0.702  1.0
  Li  Li9  1  0.758  0.263  0.702  1.0
  Bi  Bi10  1  0.809  0.000  0.000  1.0
  Bi  Bi11  1  0.191  0.500  0.500  1.0
  S  S12  1  0.990  0.000  0.719  1.0
  S  S13  1  0.517  0.750  0.000  1.0
  S  S14  1  0.517  0.250  0.000  1.0
  S  S15  1  0.990  0.000  0.281  1.0
  S  S16  1  0.010  0.500  0.219  1.0
  S  S17  1  0.483  0.750  0.500  1.0
  S  S18  1  0.483  0.250  0.500  1.0
  S  S19  1  0.010  0.500  0.781  1.0
[/CIF]
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