The structure described by Li5FeS4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(2)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   7.831
_cell_length_c   7.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.138
_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  0.253  0.757  0.788  1.0
  Li  Li1  1  0.253  0.243  0.788  1.0
  Li  Li2  1  0.796  0.500  0.000  1.0
  Li  Li3  1  0.253  0.757  0.212  1.0
  Li  Li4  1  0.253  0.243  0.212  1.0
  Li  Li5  1  0.747  0.743  0.288  1.0
  Li  Li6  1  0.747  0.257  0.288  1.0
  Li  Li7  1  0.204  0.000  0.500  1.0
  Li  Li8  1  0.747  0.743  0.712  1.0
  Li  Li9  1  0.747  0.257  0.712  1.0
  Fe  Fe10  1  0.771  0.000  0.000  1.0
  Fe  Fe11  1  0.229  0.500  0.500  1.0
  S  S12  1  0.984  0.000  0.761  1.0
  S  S13  1  0.557  0.756  0.000  1.0
  S  S14  1  0.557  0.244  0.000  1.0
  S  S15  1  0.984  0.000  0.239  1.0
  S  S16  1  0.016  0.500  0.261  1.0
  S  S17  1  0.443  0.744  0.500  1.0
  S  S18  1  0.443  0.256  0.500  1.0
  S  S19  1  0.016  0.500  0.739  1.0
[/CIF]
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The structure described by Li5FeS4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(2)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), four equivalent Li(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(2), four equivalent Li(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li5FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   7.831
_cell_length_c   7.942
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.138
_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  0.253  0.757  0.788  1.0
  Li  Li1  1  0.253  0.243  0.788  1.0
  Li  Li2  1  0.796  0.500  0.000  1.0
  Li  Li3  1  0.253  0.757  0.212  1.0
  Li  Li4  1  0.253  0.243  0.212  1.0
  Li  Li5  1  0.747  0.743  0.288  1.0
  Li  Li6  1  0.747  0.257  0.288  1.0
  Li  Li7  1  0.204  0.000  0.500  1.0
  Li  Li8  1  0.747  0.743  0.712  1.0
  Li  Li9  1  0.747  0.257  0.712  1.0
  Fe  Fe10  1  0.771  0.000  0.000  1.0
  Fe  Fe11  1  0.229  0.500  0.500  1.0
  S  S12  1  0.984  0.000  0.761  1.0
  S  S13  1  0.557  0.756  0.000  1.0
  S  S14  1  0.557  0.244  0.000  1.0
  S  S15  1  0.984  0.000  0.239  1.0
  S  S16  1  0.016  0.500  0.261  1.0
  S  S17  1  0.443  0.744  0.500  1.0
  S  S18  1  0.443  0.256  0.500  1.0
  S  S19  1  0.016  0.500  0.739  1.0
[/CIF]
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