The compound 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 8-coordinate geometry to two equivalent Cu(2), two equivalent Cu(4), one S(1), one S(2), and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to one Cu(4), two equivalent Cu(2), two equivalent Cu(3), one S(3), and two equivalent S(1) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(3) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one S(1), and two equivalent S(3) atoms. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent Li(2), one S(1), and three equivalent S(2) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted hexagonal planar geometry to one Li(2), two equivalent Li(1), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(4) atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Cu(1), and three equivalent Cu(3) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), one Cu(4), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   10.391
_cell_length_c   14.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.962
_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  0.750  0.045  0.752  1.0
  Li  Li1  1  0.750  0.134  0.365  1.0
  Li  Li2  1  0.250  0.366  0.865  1.0
  Li  Li3  1  0.250  0.455  0.252  1.0
  Li  Li4  1  0.750  0.545  0.748  1.0
  Li  Li5  1  0.750  0.634  0.135  1.0
  Li  Li6  1  0.250  0.866  0.635  1.0
  Li  Li7  1  0.250  0.955  0.248  1.0
  Cu  Cu8  1  0.250  0.217  0.631  1.0
  Cu  Cu9  1  0.250  0.200  0.239  1.0
  Cu  Cu10  1  0.250  0.094  0.483  1.0
  Cu  Cu11  1  0.250  0.108  0.870  1.0
  Cu  Cu12  1  0.750  0.392  0.370  1.0
  Cu  Cu13  1  0.750  0.406  0.983  1.0
  Cu  Cu14  1  0.750  0.300  0.739  1.0
  Cu  Cu15  1  0.750  0.283  0.131  1.0
  Cu  Cu16  1  0.250  0.717  0.869  1.0
  Cu  Cu17  1  0.250  0.700  0.261  1.0
  Cu  Cu18  1  0.250  0.594  0.017  1.0
  Cu  Cu19  1  0.250  0.608  0.630  1.0
  Cu  Cu20  1  0.750  0.892  0.130  1.0
  Cu  Cu21  1  0.750  0.906  0.517  1.0
  Cu  Cu22  1  0.750  0.800  0.761  1.0
  Cu  Cu23  1  0.750  0.783  0.369  1.0
  S  S24  1  0.750  0.216  0.888  1.0
  S  S25  1  0.750  0.105  0.590  1.0
  S  S26  1  0.750  0.086  0.198  1.0
  S  S27  1  0.250  0.414  0.698  1.0
  S  S28  1  0.250  0.395  0.090  1.0
  S  S29  1  0.250  0.284  0.388  1.0
  S  S30  1  0.750  0.716  0.612  1.0
  S  S31  1  0.750  0.605  0.910  1.0
  S  S32  1  0.750  0.586  0.302  1.0
  S  S33  1  0.250  0.914  0.802  1.0
  S  S34  1  0.250  0.895  0.410  1.0
  S  S35  1  0.250  0.784  0.112  1.0
[/CIF]
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The compound 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 8-coordinate geometry to two equivalent Cu(2), two equivalent Cu(4), one S(1), one S(2), and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to one Cu(4), two equivalent Cu(2), two equivalent Cu(3), one S(3), and two equivalent S(1) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one S(3) and two equivalent S(2) atoms. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), one S(1), and two equivalent S(3) atoms. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to two equivalent Li(2), one S(1), and three equivalent S(2) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted hexagonal planar geometry to one Li(2), two equivalent Li(1), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), one Cu(2), one Cu(3), and two equivalent Cu(4) atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Cu(1), and three equivalent Cu(3) atoms. In the third S site, S(3) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(1), one Cu(1), one Cu(4), and two equivalent Cu(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Cu4S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.872
_cell_length_b   10.391
_cell_length_c   14.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.962
_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  0.750  0.045  0.752  1.0
  Li  Li1  1  0.750  0.134  0.365  1.0
  Li  Li2  1  0.250  0.366  0.865  1.0
  Li  Li3  1  0.250  0.455  0.252  1.0
  Li  Li4  1  0.750  0.545  0.748  1.0
  Li  Li5  1  0.750  0.634  0.135  1.0
  Li  Li6  1  0.250  0.866  0.635  1.0
  Li  Li7  1  0.250  0.955  0.248  1.0
  Cu  Cu8  1  0.250  0.217  0.631  1.0
  Cu  Cu9  1  0.250  0.200  0.239  1.0
  Cu  Cu10  1  0.250  0.094  0.483  1.0
  Cu  Cu11  1  0.250  0.108  0.870  1.0
  Cu  Cu12  1  0.750  0.392  0.370  1.0
  Cu  Cu13  1  0.750  0.406  0.983  1.0
  Cu  Cu14  1  0.750  0.300  0.739  1.0
  Cu  Cu15  1  0.750  0.283  0.131  1.0
  Cu  Cu16  1  0.250  0.717  0.869  1.0
  Cu  Cu17  1  0.250  0.700  0.261  1.0
  Cu  Cu18  1  0.250  0.594  0.017  1.0
  Cu  Cu19  1  0.250  0.608  0.630  1.0
  Cu  Cu20  1  0.750  0.892  0.130  1.0
  Cu  Cu21  1  0.750  0.906  0.517  1.0
  Cu  Cu22  1  0.750  0.800  0.761  1.0
  Cu  Cu23  1  0.750  0.783  0.369  1.0
  S  S24  1  0.750  0.216  0.888  1.0
  S  S25  1  0.750  0.105  0.590  1.0
  S  S26  1  0.750  0.086  0.198  1.0
  S  S27  1  0.250  0.414  0.698  1.0
  S  S28  1  0.250  0.395  0.090  1.0
  S  S29  1  0.250  0.284  0.388  1.0
  S  S30  1  0.750  0.716  0.612  1.0
  S  S31  1  0.750  0.605  0.910  1.0
  S  S32  1  0.750  0.586  0.302  1.0
  S  S33  1  0.250  0.914  0.802  1.0
  S  S34  1  0.250  0.895  0.410  1.0
  S  S35  1  0.250  0.784  0.112  1.0
[/CIF]
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