The material structure described by Li5FeS4 crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with five equivalent Li(1)S4 tetrahedra, corners with five equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra,  an edgeedge with one Li(1)S4 tetrahedra, and edges with two equivalent Li(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with five equivalent Li(1)S4 tetrahedra, corners with five equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra,  an edgeedge with one Li(2)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Li site, Li(3) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Fe(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form FeS6 octahedra that share corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   152.053
_cell_angle_beta   128.069
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   167.769
_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  0.958  0.177  0.782  1.0
  Li  Li1  1  0.395  0.177  0.218  1.0
  Li  Li2  1  0.605  0.821  0.785  1.0
  Li  Li3  1  0.036  0.821  0.215  1.0
  Li  Li4  1  0.496  0.496  0.000  1.0
  Fe  Fe5  1  0.995  0.495  0.500  1.0
  S  S6  1  0.247  1.000  0.247  1.0
  S  S7  1  0.203  0.703  0.500  1.0
  S  S8  1  0.797  0.297  0.500  1.0
  S  S9  1  0.753  1.000  0.753  1.0
[/CIF]
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The material structure described by Li5FeS4 crystallizes in the orthorhombic Imm2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with five equivalent Li(1)S4 tetrahedra, corners with five equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra,  an edgeedge with one Li(1)S4 tetrahedra, and edges with two equivalent Li(2)S4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Li site, Li(2) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Fe(1)S6 octahedra, corners with five equivalent Li(1)S4 tetrahedra, corners with five equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra,  an edgeedge with one Li(2)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third Li site, Li(3) is bonded in a square co-planar geometry to four equivalent S(1) atoms. Fe(1) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form FeS6 octahedra that share corners with two equivalent Li(1)S4 tetrahedra, corners with two equivalent Li(2)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Li(1)S4 tetrahedra, and edges with four equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   152.053
_cell_angle_beta   128.069
_cell_angle_gamma   60.001
_symmetry_Int_Tables_number   1
_cell_volume   167.769
_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  0.958  0.177  0.782  1.0
  Li  Li1  1  0.395  0.177  0.218  1.0
  Li  Li2  1  0.605  0.821  0.785  1.0
  Li  Li3  1  0.036  0.821  0.215  1.0
  Li  Li4  1  0.496  0.496  0.000  1.0
  Fe  Fe5  1  0.995  0.495  0.500  1.0
  S  S6  1  0.247  1.000  0.247  1.0
  S  S7  1  0.203  0.703  0.500  1.0
  S  S8  1  0.797  0.297  0.500  1.0
  S  S9  1  0.753  1.000  0.753  1.0
[/CIF]
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