The material described by Li5FeS4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with ten equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with eight equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 7-coordinate geometry to six 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   7.662
_cell_length_b   7.662
_cell_length_c   7.662
_cell_angle_alpha   151.986
_cell_angle_beta   127.747
_cell_angle_gamma   60.330
_symmetry_Int_Tables_number   1
_cell_volume   165.812
_cell_formula_units_Z   1
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  0.394  0.176  0.218  1.0
  Li  Li1  1  0.959  0.176  0.782  1.0
  Li  Li2  1  0.041  0.824  0.218  1.0
  Li  Li3  1  0.606  0.824  0.782  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.000  0.753  1.0
  S  S7  1  0.204  0.704  0.500  1.0
  S  S8  1  0.796  0.296  0.500  1.0
  S  S9  1  0.247  0.000  0.247  1.0
[/CIF]
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The material described by Li5FeS4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with ten equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with eight equivalent Li(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a 7-coordinate geometry to six 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   7.662
_cell_length_b   7.662
_cell_length_c   7.662
_cell_angle_alpha   151.986
_cell_angle_beta   127.747
_cell_angle_gamma   60.330
_symmetry_Int_Tables_number   1
_cell_volume   165.812
_cell_formula_units_Z   1
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  0.394  0.176  0.218  1.0
  Li  Li1  1  0.959  0.176  0.782  1.0
  Li  Li2  1  0.041  0.824  0.218  1.0
  Li  Li3  1  0.606  0.824  0.782  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.753  0.000  0.753  1.0
  S  S7  1  0.204  0.704  0.500  1.0
  S  S8  1  0.796  0.296  0.500  1.0
  S  S9  1  0.247  0.000  0.247  1.0
[/CIF]
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