The structure described by Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), four equivalent Cu(1), and four equivalent S(2) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), one S(1), and four equivalent S(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal bipyramidal geometry to one Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.362
_cell_length_b   8.453
_cell_length_c   10.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.371
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.610  0.025  0.750  1.0
  Li  Li3  1  0.110  0.475  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.890  0.525  0.750  1.0
  Li  Li7  1  0.390  0.975  0.250  1.0
  Cu  Cu8  1  0.628  0.170  0.085  1.0
  Cu  Cu9  1  0.628  0.170  0.415  1.0
  Cu  Cu10  1  0.986  0.141  0.750  1.0
  Cu  Cu11  1  0.060  0.163  0.250  1.0
  Cu  Cu12  1  0.560  0.337  0.750  1.0
  Cu  Cu13  1  0.486  0.359  0.250  1.0
  Cu  Cu14  1  0.128  0.330  0.585  1.0
  Cu  Cu15  1  0.128  0.330  0.915  1.0
  Cu  Cu16  1  0.872  0.670  0.085  1.0
  Cu  Cu17  1  0.872  0.670  0.415  1.0
  Cu  Cu18  1  0.514  0.641  0.750  1.0
  Cu  Cu19  1  0.440  0.663  0.250  1.0
  Cu  Cu20  1  0.940  0.837  0.750  1.0
  Cu  Cu21  1  0.014  0.859  0.250  1.0
  Cu  Cu22  1  0.372  0.830  0.585  1.0
  Cu  Cu23  1  0.372  0.830  0.915  1.0
  S  S24  1  0.755  0.037  0.250  1.0
  S  S25  1  0.777  0.251  0.591  1.0
  S  S26  1  0.777  0.251  0.909  1.0
  S  S27  1  0.277  0.249  0.091  1.0
  S  S28  1  0.277  0.249  0.409  1.0
  S  S29  1  0.255  0.463  0.750  1.0
  S  S30  1  0.745  0.537  0.250  1.0
  S  S31  1  0.723  0.751  0.591  1.0
  S  S32  1  0.723  0.751  0.909  1.0
  S  S33  1  0.223  0.749  0.091  1.0
  S  S34  1  0.223  0.749  0.409  1.0
  S  S35  1  0.245  0.963  0.750  1.0
[/CIF]
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The structure described by Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 12-coordinate geometry to two equivalent Cu(2), two equivalent Cu(3), four equivalent Cu(1), and four equivalent S(2) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Cu(2), two equivalent Cu(1), two equivalent Cu(3), one S(1), and four equivalent S(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one S(1), and two equivalent S(2) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one S(1), and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal bipyramidal geometry to one Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.362
_cell_length_b   8.453
_cell_length_c   10.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   579.371
_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  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.610  0.025  0.750  1.0
  Li  Li3  1  0.110  0.475  0.250  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.890  0.525  0.750  1.0
  Li  Li7  1  0.390  0.975  0.250  1.0
  Cu  Cu8  1  0.628  0.170  0.085  1.0
  Cu  Cu9  1  0.628  0.170  0.415  1.0
  Cu  Cu10  1  0.986  0.141  0.750  1.0
  Cu  Cu11  1  0.060  0.163  0.250  1.0
  Cu  Cu12  1  0.560  0.337  0.750  1.0
  Cu  Cu13  1  0.486  0.359  0.250  1.0
  Cu  Cu14  1  0.128  0.330  0.585  1.0
  Cu  Cu15  1  0.128  0.330  0.915  1.0
  Cu  Cu16  1  0.872  0.670  0.085  1.0
  Cu  Cu17  1  0.872  0.670  0.415  1.0
  Cu  Cu18  1  0.514  0.641  0.750  1.0
  Cu  Cu19  1  0.440  0.663  0.250  1.0
  Cu  Cu20  1  0.940  0.837  0.750  1.0
  Cu  Cu21  1  0.014  0.859  0.250  1.0
  Cu  Cu22  1  0.372  0.830  0.585  1.0
  Cu  Cu23  1  0.372  0.830  0.915  1.0
  S  S24  1  0.755  0.037  0.250  1.0
  S  S25  1  0.777  0.251  0.591  1.0
  S  S26  1  0.777  0.251  0.909  1.0
  S  S27  1  0.277  0.249  0.091  1.0
  S  S28  1  0.277  0.249  0.409  1.0
  S  S29  1  0.255  0.463  0.750  1.0
  S  S30  1  0.745  0.537  0.250  1.0
  S  S31  1  0.723  0.751  0.591  1.0
  S  S32  1  0.723  0.751  0.909  1.0
  S  S33  1  0.223  0.749  0.091  1.0
  S  S34  1  0.223  0.749  0.409  1.0
  S  S35  1  0.245  0.963  0.750  1.0
[/CIF]
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