The crystal structure described by Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(3) atoms. Fe(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted edge-sharing FeS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Li(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.459
_cell_length_b   9.217
_cell_length_c   11.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   658.621
_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  0.937  0.438  0.750  1.0
  Li  Li1  1  0.108  0.661  0.550  1.0
  Li  Li2  1  0.108  0.661  0.950  1.0
  Li  Li3  1  0.392  0.161  0.450  1.0
  Li  Li4  1  0.392  0.161  0.050  1.0
  Li  Li5  1  0.563  0.938  0.250  1.0
  Li  Li6  1  0.437  0.062  0.750  1.0
  Li  Li7  1  0.608  0.839  0.550  1.0
  Li  Li8  1  0.608  0.839  0.950  1.0
  Li  Li9  1  0.892  0.339  0.050  1.0
  Li  Li10  1  0.892  0.339  0.450  1.0
  Li  Li11  1  0.063  0.562  0.250  1.0
  Fe  Fe12  1  0.037  0.974  0.127  1.0
  Fe  Fe13  1  0.037  0.974  0.373  1.0
  Fe  Fe14  1  0.463  0.474  0.627  1.0
  Fe  Fe15  1  0.463  0.474  0.873  1.0
  Fe  Fe16  1  0.537  0.526  0.127  1.0
  Fe  Fe17  1  0.537  0.526  0.373  1.0
  Fe  Fe18  1  0.963  0.026  0.627  1.0
  Fe  Fe19  1  0.963  0.026  0.873  1.0
  S  S20  1  0.105  0.192  0.750  1.0
  S  S21  1  0.246  0.105  0.250  1.0
  S  S22  1  0.240  0.915  0.535  1.0
  S  S23  1  0.240  0.915  0.965  1.0
  S  S24  1  0.260  0.415  0.035  1.0
  S  S25  1  0.260  0.415  0.465  1.0
  S  S26  1  0.254  0.605  0.750  1.0
  S  S27  1  0.395  0.692  0.250  1.0
  S  S28  1  0.605  0.308  0.750  1.0
  S  S29  1  0.746  0.395  0.250  1.0
  S  S30  1  0.740  0.585  0.535  1.0
  S  S31  1  0.740  0.585  0.965  1.0
  S  S32  1  0.760  0.085  0.035  1.0
  S  S33  1  0.760  0.085  0.465  1.0
  S  S34  1  0.754  0.895  0.750  1.0
  S  S35  1  0.895  0.808  0.250  1.0
[/CIF]
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The crystal structure described by Li3Fe2S4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one S(2) and two equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(2) and three equivalent S(3) atoms. Fe(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted edge-sharing FeS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Li(2) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.459
_cell_length_b   9.217
_cell_length_c   11.062
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   658.621
_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  0.937  0.438  0.750  1.0
  Li  Li1  1  0.108  0.661  0.550  1.0
  Li  Li2  1  0.108  0.661  0.950  1.0
  Li  Li3  1  0.392  0.161  0.450  1.0
  Li  Li4  1  0.392  0.161  0.050  1.0
  Li  Li5  1  0.563  0.938  0.250  1.0
  Li  Li6  1  0.437  0.062  0.750  1.0
  Li  Li7  1  0.608  0.839  0.550  1.0
  Li  Li8  1  0.608  0.839  0.950  1.0
  Li  Li9  1  0.892  0.339  0.050  1.0
  Li  Li10  1  0.892  0.339  0.450  1.0
  Li  Li11  1  0.063  0.562  0.250  1.0
  Fe  Fe12  1  0.037  0.974  0.127  1.0
  Fe  Fe13  1  0.037  0.974  0.373  1.0
  Fe  Fe14  1  0.463  0.474  0.627  1.0
  Fe  Fe15  1  0.463  0.474  0.873  1.0
  Fe  Fe16  1  0.537  0.526  0.127  1.0
  Fe  Fe17  1  0.537  0.526  0.373  1.0
  Fe  Fe18  1  0.963  0.026  0.627  1.0
  Fe  Fe19  1  0.963  0.026  0.873  1.0
  S  S20  1  0.105  0.192  0.750  1.0
  S  S21  1  0.246  0.105  0.250  1.0
  S  S22  1  0.240  0.915  0.535  1.0
  S  S23  1  0.240  0.915  0.965  1.0
  S  S24  1  0.260  0.415  0.035  1.0
  S  S25  1  0.260  0.415  0.465  1.0
  S  S26  1  0.254  0.605  0.750  1.0
  S  S27  1  0.395  0.692  0.250  1.0
  S  S28  1  0.605  0.308  0.750  1.0
  S  S29  1  0.746  0.395  0.250  1.0
  S  S30  1  0.740  0.585  0.535  1.0
  S  S31  1  0.740  0.585  0.965  1.0
  S  S32  1  0.760  0.085  0.035  1.0
  S  S33  1  0.760  0.085  0.465  1.0
  S  S34  1  0.754  0.895  0.750  1.0
  S  S35  1  0.895  0.808  0.250  1.0
[/CIF]
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