The crystal structure described by Li5CrS4 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 Cr(1)S6 octahedra, corners with ten equivalent Li(1)S4 tetrahedra, edges with two equivalent Cr(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. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Cr(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 Cr(1) atoms to form SLi4Cr2 octahedra that share corners with two equivalent S(2)Li6Cr hexagonal pyramids, corners with four equivalent S(1)Li4Cr2 octahedra, edges with four equivalent S(2)Li6Cr hexagonal pyramids, and edges with four equivalent S(1)Li4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to six equivalent Li(1) and one Cr(1) atom to form distorted SLi6Cr hexagonal pyramids that share  a cornercorner with one S(2)Li6Cr hexagonal pyramid, corners with two equivalent S(1)Li4Cr2 octahedra, edges with six equivalent S(2)Li6Cr hexagonal pyramids, and edges with four equivalent S(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   7.602
_cell_angle_alpha   151.552
_cell_angle_beta   127.107
_cell_angle_gamma   61.147
_symmetry_Int_Tables_number   1
_cell_volume   165.575
_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  0.963  0.178  0.785  1.0
  Li  Li1  1  0.393  0.178  0.215  1.0
  Li  Li2  1  0.607  0.822  0.785  1.0
  Li  Li3  1  0.037  0.822  0.215  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.243  0.000  0.243  1.0
  S  S7  1  0.198  0.698  0.500  1.0
  S  S8  1  0.802  0.302  0.500  1.0
  S  S9  1  0.757  0.000  0.757  1.0
[/CIF]
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The crystal structure described by Li5CrS4 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 Cr(1)S6 octahedra, corners with ten equivalent Li(1)S4 tetrahedra, edges with two equivalent Cr(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. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Li(1)S4 tetrahedra, edges with two equivalent Cr(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 Cr(1) atoms to form SLi4Cr2 octahedra that share corners with two equivalent S(2)Li6Cr hexagonal pyramids, corners with four equivalent S(1)Li4Cr2 octahedra, edges with four equivalent S(2)Li6Cr hexagonal pyramids, and edges with four equivalent S(1)Li4Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to six equivalent Li(1) and one Cr(1) atom to form distorted SLi6Cr hexagonal pyramids that share  a cornercorner with one S(2)Li6Cr hexagonal pyramid, corners with two equivalent S(1)Li4Cr2 octahedra, edges with six equivalent S(2)Li6Cr hexagonal pyramids, and edges with four equivalent S(1)Li4Cr2 octahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.602
_cell_length_b   7.602
_cell_length_c   7.602
_cell_angle_alpha   151.552
_cell_angle_beta   127.107
_cell_angle_gamma   61.147
_symmetry_Int_Tables_number   1
_cell_volume   165.575
_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  0.963  0.178  0.785  1.0
  Li  Li1  1  0.393  0.178  0.215  1.0
  Li  Li2  1  0.607  0.822  0.785  1.0
  Li  Li3  1  0.037  0.822  0.215  1.0
  Li  Li4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.243  0.000  0.243  1.0
  S  S7  1  0.198  0.698  0.500  1.0
  S  S8  1  0.802  0.302  0.500  1.0
  S  S9  1  0.757  0.000  0.757  1.0
[/CIF]
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