The material described by Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing LiS4 tetrahedra. In the third Li site, Li(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing LiS4 tetrahedra. Bi(1) is bonded in a distorted T-shaped geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(2), one Li(3), two equivalent Li(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   7.820
_cell_length_c   10.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.583
_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  0.040  0.067  0.771  1.0
  Li  Li1  1  0.342  0.094  0.316  1.0
  Li  Li2  1  0.377  0.248  0.620  1.0
  Li  Li3  1  0.877  0.252  0.120  1.0
  Li  Li4  1  0.842  0.406  0.816  1.0
  Li  Li5  1  0.540  0.433  0.271  1.0
  Li  Li6  1  0.460  0.567  0.771  1.0
  Li  Li7  1  0.158  0.594  0.316  1.0
  Li  Li8  1  0.123  0.748  0.620  1.0
  Li  Li9  1  0.623  0.752  0.120  1.0
  Li  Li10  1  0.658  0.906  0.816  1.0
  Li  Li11  1  0.960  0.933  0.271  1.0
  Bi  Bi12  1  0.901  0.283  0.497  1.0
  Bi  Bi13  1  0.401  0.217  0.997  1.0
  Bi  Bi14  1  0.599  0.783  0.497  1.0
  Bi  Bi15  1  0.099  0.717  0.997  1.0
  S  S16  1  0.155  0.038  0.509  1.0
  S  S17  1  0.696  0.149  0.316  1.0
  S  S18  1  0.704  0.173  0.692  1.0
  S  S19  1  0.204  0.327  0.192  1.0
  S  S20  1  0.196  0.351  0.816  1.0
  S  S21  1  0.655  0.462  0.009  1.0
  S  S22  1  0.345  0.538  0.509  1.0
  S  S23  1  0.804  0.649  0.316  1.0
  S  S24  1  0.796  0.673  0.692  1.0
  S  S25  1  0.296  0.827  0.192  1.0
  S  S26  1  0.304  0.851  0.816  1.0
  S  S27  1  0.845  0.962  0.009  1.0
[/CIF]
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The material described by Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form corner-sharing LiS4 tetrahedra. In the third Li site, Li(3) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted corner-sharing LiS4 tetrahedra. Bi(1) is bonded in a distorted T-shaped geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Bi(1) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(2), one Li(3), two equivalent Li(1), and one Bi(1) atom. In the third S site, S(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   7.820
_cell_length_c   10.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.583
_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  0.040  0.067  0.771  1.0
  Li  Li1  1  0.342  0.094  0.316  1.0
  Li  Li2  1  0.377  0.248  0.620  1.0
  Li  Li3  1  0.877  0.252  0.120  1.0
  Li  Li4  1  0.842  0.406  0.816  1.0
  Li  Li5  1  0.540  0.433  0.271  1.0
  Li  Li6  1  0.460  0.567  0.771  1.0
  Li  Li7  1  0.158  0.594  0.316  1.0
  Li  Li8  1  0.123  0.748  0.620  1.0
  Li  Li9  1  0.623  0.752  0.120  1.0
  Li  Li10  1  0.658  0.906  0.816  1.0
  Li  Li11  1  0.960  0.933  0.271  1.0
  Bi  Bi12  1  0.901  0.283  0.497  1.0
  Bi  Bi13  1  0.401  0.217  0.997  1.0
  Bi  Bi14  1  0.599  0.783  0.497  1.0
  Bi  Bi15  1  0.099  0.717  0.997  1.0
  S  S16  1  0.155  0.038  0.509  1.0
  S  S17  1  0.696  0.149  0.316  1.0
  S  S18  1  0.704  0.173  0.692  1.0
  S  S19  1  0.204  0.327  0.192  1.0
  S  S20  1  0.196  0.351  0.816  1.0
  S  S21  1  0.655  0.462  0.009  1.0
  S  S22  1  0.345  0.538  0.509  1.0
  S  S23  1  0.804  0.649  0.316  1.0
  S  S24  1  0.796  0.673  0.692  1.0
  S  S25  1  0.296  0.827  0.192  1.0
  S  S26  1  0.304  0.851  0.816  1.0
  S  S27  1  0.845  0.962  0.009  1.0
[/CIF]
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