The material described by Li3AuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted edge-sharing LiS4 tetrahedra. Au(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Au(1) atom. is represented by the CIF card [CIF]
data_Li3AuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   6.292
_cell_length_c   7.049
_cell_angle_alpha   116.509
_cell_angle_beta   114.132
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.470
_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  0.774  0.524  0.547  1.0
  Li  Li1  1  0.226  0.976  0.453  1.0
  Li  Li2  1  0.226  0.476  0.453  1.0
  Li  Li3  1  0.774  0.024  0.547  1.0
  Li  Li4  1  0.500  0.750  0.000  1.0
  Li  Li5  1  0.500  0.250  0.000  1.0
  Au  Au6  1  0.000  0.500  0.000  1.0
  Au  Au7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.153  0.359  0.717  1.0
  S  S9  1  0.436  0.141  0.283  1.0
  S  S10  1  0.564  0.859  0.717  1.0
  S  S11  1  0.847  0.641  0.283  1.0
[/CIF]
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The material described by Li3AuS2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Au(1) and four equivalent S(1) atoms. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted edge-sharing LiS4 tetrahedra. Au(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and two equivalent S(1) atoms. S(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Au(1) atom. is represented by the CIF card [CIF]
data_Li3AuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   6.292
_cell_length_c   7.049
_cell_angle_alpha   116.509
_cell_angle_beta   114.132
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.470
_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  0.774  0.524  0.547  1.0
  Li  Li1  1  0.226  0.976  0.453  1.0
  Li  Li2  1  0.226  0.476  0.453  1.0
  Li  Li3  1  0.774  0.024  0.547  1.0
  Li  Li4  1  0.500  0.750  0.000  1.0
  Li  Li5  1  0.500  0.250  0.000  1.0
  Au  Au6  1  0.000  0.500  0.000  1.0
  Au  Au7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.153  0.359  0.717  1.0
  S  S9  1  0.436  0.141  0.283  1.0
  S  S10  1  0.564  0.859  0.717  1.0
  S  S11  1  0.847  0.641  0.283  1.0
[/CIF]
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