The crystal structure described by Li3BiS3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Bi(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-56°. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   7.749
_cell_length_c   7.749
_cell_angle_alpha   54.796
_cell_angle_beta   54.796
_cell_angle_gamma   54.796
_symmetry_Int_Tables_number   1
_cell_volume   289.166
_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  0.316  0.911  0.631  1.0
  Li  Li1  1  0.369  0.684  0.089  1.0
  Li  Li2  1  0.911  0.631  0.316  1.0
  Li  Li3  1  0.089  0.369  0.684  1.0
  Li  Li4  1  0.631  0.316  0.911  1.0
  Li  Li5  1  0.684  0.089  0.369  1.0
  Bi  Bi6  1  0.830  0.830  0.830  1.0
  Bi  Bi7  1  0.170  0.170  0.170  1.0
  S  S8  1  0.578  0.957  0.227  1.0
  S  S9  1  0.043  0.773  0.422  1.0
  S  S10  1  0.227  0.578  0.957  1.0
  S  S11  1  0.773  0.422  0.043  1.0
  S  S12  1  0.957  0.227  0.578  1.0
  S  S13  1  0.422  0.043  0.773  1.0
[/CIF]
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The crystal structure described by Li3BiS3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with four equivalent Bi(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with two equivalent Bi(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-56°. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with three equivalent Bi(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.749
_cell_length_b   7.749
_cell_length_c   7.749
_cell_angle_alpha   54.796
_cell_angle_beta   54.796
_cell_angle_gamma   54.796
_symmetry_Int_Tables_number   1
_cell_volume   289.166
_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  0.316  0.911  0.631  1.0
  Li  Li1  1  0.369  0.684  0.089  1.0
  Li  Li2  1  0.911  0.631  0.316  1.0
  Li  Li3  1  0.089  0.369  0.684  1.0
  Li  Li4  1  0.631  0.316  0.911  1.0
  Li  Li5  1  0.684  0.089  0.369  1.0
  Bi  Bi6  1  0.830  0.830  0.830  1.0
  Bi  Bi7  1  0.170  0.170  0.170  1.0
  S  S8  1  0.578  0.957  0.227  1.0
  S  S9  1  0.043  0.773  0.422  1.0
  S  S10  1  0.227  0.578  0.957  1.0
  S  S11  1  0.773  0.422  0.043  1.0
  S  S12  1  0.957  0.227  0.578  1.0
  S  S13  1  0.422  0.043  0.773  1.0
[/CIF]
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