The crystal structure described by LiCr4GaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted SLiCr3 trigonal pyramids that share corners with three equivalent S(1)LiCr3 trigonal pyramids, corners with nine equivalent S(2)Cr3Ga trigonal pyramids, and edges with three equivalent S(1)LiCr3 trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ga(1) atom to form distorted SCr3Ga trigonal pyramids that share corners with three equivalent S(2)Cr3Ga trigonal pyramids, corners with nine equivalent S(1)LiCr3 trigonal pyramids, and edges with three equivalent S(2)Cr3Ga trigonal pyramids. is represented by the CIF file [CIF]
data_LiCr4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   7.134
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   256.748
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.371  0.371  0.371  1.0
  Cr  Cr2  1  0.371  0.371  0.887  1.0
  Cr  Cr3  1  0.371  0.887  0.371  1.0
  Cr  Cr4  1  0.887  0.371  0.371  1.0
  Ga  Ga5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.137  0.137  0.137  1.0
  S  S7  1  0.137  0.137  0.589  1.0
  S  S8  1  0.137  0.589  0.137  1.0
  S  S9  1  0.589  0.137  0.137  1.0
  S  S10  1  0.615  0.615  0.615  1.0
  S  S11  1  0.615  0.615  0.154  1.0
  S  S12  1  0.615  0.154  0.615  1.0
  S  S13  1  0.154  0.615  0.615  1.0
[/CIF]
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The crystal structure described by LiCr4GaS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. Cr(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Ga(1)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. Ga(1) is bonded to four equivalent S(2) atoms to form GaS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1) and three equivalent Cr(1) atoms to form distorted SLiCr3 trigonal pyramids that share corners with three equivalent S(1)LiCr3 trigonal pyramids, corners with nine equivalent S(2)Cr3Ga trigonal pyramids, and edges with three equivalent S(1)LiCr3 trigonal pyramids. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ga(1) atom to form distorted SCr3Ga trigonal pyramids that share corners with three equivalent S(2)Cr3Ga trigonal pyramids, corners with nine equivalent S(1)LiCr3 trigonal pyramids, and edges with three equivalent S(2)Cr3Ga trigonal pyramids. is represented by the CIF file [CIF]
data_LiCr4GaS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.134
_cell_length_b   7.134
_cell_length_c   7.134
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   256.748
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.371  0.371  0.371  1.0
  Cr  Cr2  1  0.371  0.371  0.887  1.0
  Cr  Cr3  1  0.371  0.887  0.371  1.0
  Cr  Cr4  1  0.887  0.371  0.371  1.0
  Ga  Ga5  1  0.750  0.750  0.750  1.0
  S  S6  1  0.137  0.137  0.137  1.0
  S  S7  1  0.137  0.137  0.589  1.0
  S  S8  1  0.137  0.589  0.137  1.0
  S  S9  1  0.589  0.137  0.137  1.0
  S  S10  1  0.615  0.615  0.615  1.0
  S  S11  1  0.615  0.615  0.154  1.0
  S  S12  1  0.615  0.154  0.615  1.0
  S  S13  1  0.154  0.615  0.615  1.0
[/CIF]
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