The compound described by Li5BiS4 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to two equivalent S(1) and two equivalent S(2) atoms. Bi(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi trigonal bipyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and four equivalent Li(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.367
_cell_length_b   7.367
_cell_length_c   7.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.414
_symmetry_Int_Tables_number   1
_cell_volume   375.502
_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  0.119  0.239  0.305  1.0
  Li  Li1  1  0.239  0.119  0.805  1.0
  Li  Li2  1  0.162  0.420  0.017  1.0
  Li  Li3  1  0.420  0.162  0.517  1.0
  Li  Li4  1  0.858  0.142  0.700  1.0
  Li  Li5  1  0.142  0.858  0.200  1.0
  Li  Li6  1  0.838  0.580  0.517  1.0
  Li  Li7  1  0.580  0.838  0.017  1.0
  Li  Li8  1  0.881  0.761  0.805  1.0
  Li  Li9  1  0.761  0.881  0.305  1.0
  Bi  Bi10  1  0.668  0.332  0.085  1.0
  Bi  Bi11  1  0.332  0.668  0.585  1.0
  S  S12  1  0.006  0.501  0.772  1.0
  S  S13  1  0.501  0.006  0.272  1.0
  S  S14  1  0.978  0.022  0.031  1.0
  S  S15  1  0.022  0.978  0.531  1.0
  S  S16  1  0.522  0.478  0.714  1.0
  S  S17  1  0.478  0.522  0.214  1.0
  S  S18  1  0.994  0.499  0.272  1.0
  S  S19  1  0.499  0.994  0.772  1.0
[/CIF]
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The compound described by Li5BiS4 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to two equivalent S(1) and two equivalent S(2) atoms. Bi(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Bi(1) atom to form distorted corner-sharing SLi4Bi trigonal bipyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and four equivalent Li(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5BiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.367
_cell_length_b   7.367
_cell_length_c   7.793
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   117.414
_symmetry_Int_Tables_number   1
_cell_volume   375.502
_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  0.119  0.239  0.305  1.0
  Li  Li1  1  0.239  0.119  0.805  1.0
  Li  Li2  1  0.162  0.420  0.017  1.0
  Li  Li3  1  0.420  0.162  0.517  1.0
  Li  Li4  1  0.858  0.142  0.700  1.0
  Li  Li5  1  0.142  0.858  0.200  1.0
  Li  Li6  1  0.838  0.580  0.517  1.0
  Li  Li7  1  0.580  0.838  0.017  1.0
  Li  Li8  1  0.881  0.761  0.805  1.0
  Li  Li9  1  0.761  0.881  0.305  1.0
  Bi  Bi10  1  0.668  0.332  0.085  1.0
  Bi  Bi11  1  0.332  0.668  0.585  1.0
  S  S12  1  0.006  0.501  0.772  1.0
  S  S13  1  0.501  0.006  0.272  1.0
  S  S14  1  0.978  0.022  0.031  1.0
  S  S15  1  0.022  0.978  0.531  1.0
  S  S16  1  0.522  0.478  0.714  1.0
  S  S17  1  0.478  0.522  0.214  1.0
  S  S18  1  0.994  0.499  0.272  1.0
  S  S19  1  0.499  0.994  0.772  1.0
[/CIF]
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