The material described by Li3BiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent Li(2)BiS4 tetrahedra, corners with six equivalent Li(1)S4 trigonal pyramids, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one Bi(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted LiBiS4 tetrahedra that share corners with two equivalent Li(2)BiS4 tetrahedra,  a cornercorner with one S(3)Li4Bi trigonal bipyramid, and corners with four equivalent Li(1)S4 trigonal pyramids. Bi(1) is bonded in a 5-coordinate geometry to one Li(2), one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one Bi(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Bi(1), and one S(2) atom. In the third S site, S(3) is bonded to four equivalent Li(1) and one Bi(1) atom to form distorted SLi4Bi trigonal bipyramids that share  a cornercorner with one Li(2)BiS4 tetrahedra and edges with two equivalent S(3)Li4Bi trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.142
_cell_length_b   9.774
_cell_length_c   10.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   705.535
_cell_formula_units_Z   4
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  0.228  0.216  0.588  1.0
  Li  Li1  1  0.228  0.216  0.912  1.0
  Li  Li2  1  0.191  0.392  0.250  1.0
  Li  Li3  1  0.309  0.892  0.750  1.0
  Li  Li4  1  0.272  0.716  0.412  1.0
  Li  Li5  1  0.272  0.716  0.088  1.0
  Li  Li6  1  0.728  0.284  0.588  1.0
  Li  Li7  1  0.728  0.284  0.912  1.0
  Li  Li8  1  0.691  0.108  0.250  1.0
  Li  Li9  1  0.809  0.608  0.750  1.0
  Li  Li10  1  0.772  0.784  0.088  1.0
  Li  Li11  1  0.772  0.784  0.412  1.0
  Bi  Bi12  1  0.248  0.018  0.250  1.0
  Bi  Bi13  1  0.252  0.518  0.750  1.0
  Bi  Bi14  1  0.748  0.482  0.250  1.0
  Bi  Bi15  1  0.752  0.982  0.750  1.0
  S  S16  1  0.006  0.805  0.750  1.0
  S  S17  1  0.143  0.484  0.478  1.0
  S  S18  1  0.143  0.484  0.022  1.0
  S  S19  1  0.038  0.801  0.250  1.0
  S  S20  1  0.462  0.301  0.750  1.0
  S  S21  1  0.357  0.984  0.978  1.0
  S  S22  1  0.357  0.984  0.522  1.0
  S  S23  1  0.494  0.305  0.250  1.0
  S  S24  1  0.506  0.695  0.750  1.0
  S  S25  1  0.643  0.016  0.478  1.0
  S  S26  1  0.643  0.016  0.022  1.0
  S  S27  1  0.538  0.699  0.250  1.0
  S  S28  1  0.962  0.199  0.750  1.0
  S  S29  1  0.857  0.516  0.978  1.0
  S  S30  1  0.857  0.516  0.522  1.0
  S  S31  1  0.994  0.195  0.250  1.0
[/CIF]
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The material described by Li3BiS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent Li(2)BiS4 tetrahedra, corners with six equivalent Li(1)S4 trigonal pyramids, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the second Li site, Li(2) is bonded to one Bi(1), two equivalent S(1), and two equivalent S(2) atoms to form distorted LiBiS4 tetrahedra that share corners with two equivalent Li(2)BiS4 tetrahedra,  a cornercorner with one S(3)Li4Bi trigonal bipyramid, and corners with four equivalent Li(1)S4 trigonal pyramids. Bi(1) is bonded in a 5-coordinate geometry to one Li(2), one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one Bi(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Bi(1), and one S(2) atom. In the third S site, S(3) is bonded to four equivalent Li(1) and one Bi(1) atom to form distorted SLi4Bi trigonal bipyramids that share  a cornercorner with one Li(2)BiS4 tetrahedra and edges with two equivalent S(3)Li4Bi trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.142
_cell_length_b   9.774
_cell_length_c   10.108
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   705.535
_cell_formula_units_Z   4
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  0.228  0.216  0.588  1.0
  Li  Li1  1  0.228  0.216  0.912  1.0
  Li  Li2  1  0.191  0.392  0.250  1.0
  Li  Li3  1  0.309  0.892  0.750  1.0
  Li  Li4  1  0.272  0.716  0.412  1.0
  Li  Li5  1  0.272  0.716  0.088  1.0
  Li  Li6  1  0.728  0.284  0.588  1.0
  Li  Li7  1  0.728  0.284  0.912  1.0
  Li  Li8  1  0.691  0.108  0.250  1.0
  Li  Li9  1  0.809  0.608  0.750  1.0
  Li  Li10  1  0.772  0.784  0.088  1.0
  Li  Li11  1  0.772  0.784  0.412  1.0
  Bi  Bi12  1  0.248  0.018  0.250  1.0
  Bi  Bi13  1  0.252  0.518  0.750  1.0
  Bi  Bi14  1  0.748  0.482  0.250  1.0
  Bi  Bi15  1  0.752  0.982  0.750  1.0
  S  S16  1  0.006  0.805  0.750  1.0
  S  S17  1  0.143  0.484  0.478  1.0
  S  S18  1  0.143  0.484  0.022  1.0
  S  S19  1  0.038  0.801  0.250  1.0
  S  S20  1  0.462  0.301  0.750  1.0
  S  S21  1  0.357  0.984  0.978  1.0
  S  S22  1  0.357  0.984  0.522  1.0
  S  S23  1  0.494  0.305  0.250  1.0
  S  S24  1  0.506  0.695  0.750  1.0
  S  S25  1  0.643  0.016  0.478  1.0
  S  S26  1  0.643  0.016  0.022  1.0
  S  S27  1  0.538  0.699  0.250  1.0
  S  S28  1  0.962  0.199  0.750  1.0
  S  S29  1  0.857  0.516  0.978  1.0
  S  S30  1  0.857  0.516  0.522  1.0
  S  S31  1  0.994  0.195  0.250  1.0
[/CIF]
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