The material described by Li3CuS2 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) and four equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to two equivalent Cu(1) and five equivalent S(1) atoms. Cu(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent S(1) atoms to form a mixture of distorted face and corner-sharing CuLi8S4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), five equivalent Li(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   5.338
_cell_length_c   12.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.198
_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  0.000  0.250  0.749  1.0
  Li  Li1  1  0.000  0.750  0.251  1.0
  Li  Li2  1  0.241  0.484  0.428  1.0
  Li  Li3  1  0.241  0.984  0.572  1.0
  Li  Li4  1  0.259  0.984  0.072  1.0
  Li  Li5  1  0.259  0.484  0.928  1.0
  Li  Li6  1  0.500  0.750  0.751  1.0
  Li  Li7  1  0.500  0.250  0.249  1.0
  Li  Li8  1  0.741  0.516  0.072  1.0
  Li  Li9  1  0.741  0.016  0.928  1.0
  Li  Li10  1  0.759  0.016  0.428  1.0
  Li  Li11  1  0.759  0.516  0.572  1.0
  Cu  Cu12  1  0.000  0.250  0.245  1.0
  Cu  Cu13  1  0.000  0.750  0.755  1.0
  Cu  Cu14  1  0.500  0.750  0.255  1.0
  Cu  Cu15  1  0.500  0.250  0.745  1.0
  S  S16  1  0.248  0.004  0.372  1.0
  S  S17  1  0.248  0.504  0.628  1.0
  S  S18  1  0.252  0.004  0.872  1.0
  S  S19  1  0.252  0.504  0.128  1.0
  S  S20  1  0.748  0.996  0.128  1.0
  S  S21  1  0.748  0.496  0.872  1.0
  S  S22  1  0.752  0.496  0.372  1.0
  S  S23  1  0.752  0.996  0.628  1.0
[/CIF]
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The material described by Li3CuS2 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Cu(1) and four equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to two equivalent Cu(1) and five equivalent S(1) atoms. Cu(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent S(1) atoms to form a mixture of distorted face and corner-sharing CuLi8S4 cuboctahedra. S(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), five equivalent Li(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   5.338
_cell_length_c   12.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   341.198
_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  0.000  0.250  0.749  1.0
  Li  Li1  1  0.000  0.750  0.251  1.0
  Li  Li2  1  0.241  0.484  0.428  1.0
  Li  Li3  1  0.241  0.984  0.572  1.0
  Li  Li4  1  0.259  0.984  0.072  1.0
  Li  Li5  1  0.259  0.484  0.928  1.0
  Li  Li6  1  0.500  0.750  0.751  1.0
  Li  Li7  1  0.500  0.250  0.249  1.0
  Li  Li8  1  0.741  0.516  0.072  1.0
  Li  Li9  1  0.741  0.016  0.928  1.0
  Li  Li10  1  0.759  0.016  0.428  1.0
  Li  Li11  1  0.759  0.516  0.572  1.0
  Cu  Cu12  1  0.000  0.250  0.245  1.0
  Cu  Cu13  1  0.000  0.750  0.755  1.0
  Cu  Cu14  1  0.500  0.750  0.255  1.0
  Cu  Cu15  1  0.500  0.250  0.745  1.0
  S  S16  1  0.248  0.004  0.372  1.0
  S  S17  1  0.248  0.504  0.628  1.0
  S  S18  1  0.252  0.004  0.872  1.0
  S  S19  1  0.252  0.504  0.128  1.0
  S  S20  1  0.748  0.996  0.128  1.0
  S  S21  1  0.748  0.496  0.872  1.0
  S  S22  1  0.752  0.496  0.372  1.0
  S  S23  1  0.752  0.996  0.628  1.0
[/CIF]
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