The structure described by Li2CuS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   7.942
_cell_length_c   5.806
_cell_angle_alpha   90.008
_cell_angle_beta   90.163
_cell_angle_gamma   44.852
_symmetry_Int_Tables_number   1
_cell_volume   182.009
_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  0.007  0.497  0.762  1.0
  Li  Li1  1  0.007  0.996  0.762  1.0
  Li  Li2  1  0.011  0.499  0.262  1.0
  Li  Li3  1  0.011  0.990  0.262  1.0
  Cu  Cu4  1  0.499  0.001  0.263  1.0
  Cu  Cu5  1  0.500  0.000  0.765  1.0
  S  S6  1  0.046  0.227  0.511  1.0
  S  S7  1  0.509  0.767  0.013  1.0
  S  S8  1  0.509  0.224  0.013  1.0
  S  S9  1  0.957  0.772  0.514  1.0
[/CIF]
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The structure described by Li2CuS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   7.942
_cell_length_c   5.806
_cell_angle_alpha   90.008
_cell_angle_beta   90.163
_cell_angle_gamma   44.852
_symmetry_Int_Tables_number   1
_cell_volume   182.009
_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  0.007  0.497  0.762  1.0
  Li  Li1  1  0.007  0.996  0.762  1.0
  Li  Li2  1  0.011  0.499  0.262  1.0
  Li  Li3  1  0.011  0.990  0.262  1.0
  Cu  Cu4  1  0.499  0.001  0.263  1.0
  Cu  Cu5  1  0.500  0.000  0.765  1.0
  S  S6  1  0.046  0.227  0.511  1.0
  S  S7  1  0.509  0.767  0.013  1.0
  S  S8  1  0.509  0.224  0.013  1.0
  S  S9  1  0.957  0.772  0.514  1.0
[/CIF]
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