The material described by Li2Cu4S3 is Brookite-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one S(2), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted edge-sharing SLi2Cu4 pentagonal pyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Li(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   6.041
_cell_angle_alpha   68.631
_cell_angle_beta   68.631
_cell_angle_gamma   79.041
_symmetry_Int_Tables_number   1
_cell_volume   278.470
_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  0.597  0.723  0.333  1.0
  Li  Li1  1  0.723  0.597  0.833  1.0
  Li  Li2  1  0.277  0.403  0.167  1.0
  Li  Li3  1  0.403  0.277  0.667  1.0
  Cu  Cu4  1  0.412  0.880  0.885  1.0
  Cu  Cu5  1  0.880  0.412  0.385  1.0
  Cu  Cu6  1  0.986  0.251  0.034  1.0
  Cu  Cu7  1  0.251  0.986  0.534  1.0
  Cu  Cu8  1  0.749  0.014  0.466  1.0
  Cu  Cu9  1  0.014  0.749  0.966  1.0
  Cu  Cu10  1  0.120  0.588  0.615  1.0
  Cu  Cu11  1  0.588  0.120  0.115  1.0
  S  S12  1  0.270  0.088  0.117  1.0
  S  S13  1  0.088  0.270  0.617  1.0
  S  S14  1  0.660  0.340  0.250  1.0
  S  S15  1  0.340  0.660  0.750  1.0
  S  S16  1  0.912  0.730  0.383  1.0
  S  S17  1  0.730  0.912  0.883  1.0
[/CIF]
.
The material described by Li2Cu4S3 is Brookite-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one S(2), and two equivalent S(1) atoms. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Cu(1), and two equivalent Cu(2) atoms to form distorted edge-sharing SLi2Cu4 pentagonal pyramids. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Li(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   6.041
_cell_angle_alpha   68.631
_cell_angle_beta   68.631
_cell_angle_gamma   79.041
_symmetry_Int_Tables_number   1
_cell_volume   278.470
_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  0.597  0.723  0.333  1.0
  Li  Li1  1  0.723  0.597  0.833  1.0
  Li  Li2  1  0.277  0.403  0.167  1.0
  Li  Li3  1  0.403  0.277  0.667  1.0
  Cu  Cu4  1  0.412  0.880  0.885  1.0
  Cu  Cu5  1  0.880  0.412  0.385  1.0
  Cu  Cu6  1  0.986  0.251  0.034  1.0
  Cu  Cu7  1  0.251  0.986  0.534  1.0
  Cu  Cu8  1  0.749  0.014  0.466  1.0
  Cu  Cu9  1  0.014  0.749  0.966  1.0
  Cu  Cu10  1  0.120  0.588  0.615  1.0
  Cu  Cu11  1  0.588  0.120  0.115  1.0
  S  S12  1  0.270  0.088  0.117  1.0
  S  S13  1  0.088  0.270  0.617  1.0
  S  S14  1  0.660  0.340  0.250  1.0
  S  S15  1  0.340  0.660  0.750  1.0
  S  S16  1  0.912  0.730  0.383  1.0
  S  S17  1  0.730  0.912  0.883  1.0
[/CIF]
.