The compound described by Li2Fe3S4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Fe(1)S4 tetrahedra, corners with two equivalent Li(1)S4 trigonal pyramids, and edges with two equivalent Li(1)S4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(1)S4 trigonal pyramids, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted SLi3Fe3 octahedra that share corners with five equivalent S(1)Li3Fe3 octahedra, corners with six equivalent S(2)LiFe3 tetrahedra, edges with two equivalent S(1)Li3Fe3 octahedra, and  a faceface with one S(1)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 42-80°. In the second S site, S(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted SLiFe3 tetrahedra that share corners with six equivalent S(1)Li3Fe3 octahedra, corners with four equivalent S(2)LiFe3 tetrahedra, and  an edgeedge with one S(2)LiFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 60-74°. is represented by the CIF card [CIF]
data_Li2Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.972
_cell_length_b   8.972
_cell_length_c   6.207
_cell_angle_alpha   72.735
_cell_angle_beta   72.735
_cell_angle_gamma   42.676
_symmetry_Int_Tables_number   1
_cell_volume   321.037
_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  0.810  0.016  0.945  1.0
  Li  Li1  1  0.016  0.810  0.445  1.0
  Li  Li2  1  0.984  0.190  0.555  1.0
  Li  Li3  1  0.190  0.984  0.055  1.0
  Fe  Fe4  1  0.443  0.185  0.558  1.0
  Fe  Fe5  1  0.185  0.443  0.058  1.0
  Fe  Fe6  1  0.815  0.557  0.942  1.0
  Fe  Fe7  1  0.557  0.815  0.442  1.0
  Fe  Fe8  1  0.487  0.513  0.750  1.0
  Fe  Fe9  1  0.513  0.487  0.250  1.0
  S  S10  1  0.694  0.199  0.556  1.0
  S  S11  1  0.199  0.694  0.056  1.0
  S  S12  1  0.103  0.500  0.704  1.0
  S  S13  1  0.500  0.897  0.796  1.0
  S  S14  1  0.500  0.103  0.204  1.0
  S  S15  1  0.897  0.500  0.296  1.0
  S  S16  1  0.801  0.306  0.944  1.0
  S  S17  1  0.306  0.801  0.444  1.0
[/CIF]
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The compound described by Li2Fe3S4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Fe(1)S4 tetrahedra, corners with two equivalent Li(1)S4 trigonal pyramids, and edges with two equivalent Li(1)S4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one S(1) and three equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(1)S4 trigonal pyramids, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted SLi3Fe3 octahedra that share corners with five equivalent S(1)Li3Fe3 octahedra, corners with six equivalent S(2)LiFe3 tetrahedra, edges with two equivalent S(1)Li3Fe3 octahedra, and  a faceface with one S(1)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 42-80°. In the second S site, S(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted SLiFe3 tetrahedra that share corners with six equivalent S(1)Li3Fe3 octahedra, corners with four equivalent S(2)LiFe3 tetrahedra, and  an edgeedge with one S(2)LiFe3 tetrahedra. The corner-sharing octahedral tilt angles range from 60-74°. is represented by the CIF card [CIF]
data_Li2Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.972
_cell_length_b   8.972
_cell_length_c   6.207
_cell_angle_alpha   72.735
_cell_angle_beta   72.735
_cell_angle_gamma   42.676
_symmetry_Int_Tables_number   1
_cell_volume   321.037
_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  0.810  0.016  0.945  1.0
  Li  Li1  1  0.016  0.810  0.445  1.0
  Li  Li2  1  0.984  0.190  0.555  1.0
  Li  Li3  1  0.190  0.984  0.055  1.0
  Fe  Fe4  1  0.443  0.185  0.558  1.0
  Fe  Fe5  1  0.185  0.443  0.058  1.0
  Fe  Fe6  1  0.815  0.557  0.942  1.0
  Fe  Fe7  1  0.557  0.815  0.442  1.0
  Fe  Fe8  1  0.487  0.513  0.750  1.0
  Fe  Fe9  1  0.513  0.487  0.250  1.0
  S  S10  1  0.694  0.199  0.556  1.0
  S  S11  1  0.199  0.694  0.056  1.0
  S  S12  1  0.103  0.500  0.704  1.0
  S  S13  1  0.500  0.897  0.796  1.0
  S  S14  1  0.500  0.103  0.204  1.0
  S  S15  1  0.897  0.500  0.296  1.0
  S  S16  1  0.801  0.306  0.944  1.0
  S  S17  1  0.306  0.801  0.444  1.0
[/CIF]
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