The material structure described by Li2CrS4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form LiS5 square pyramids that share corners with six equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Li2CrS tetrahedra,  an edgeedge with one Cr(1)S6 octahedra, and edges with four equivalent Li(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 17-67°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with twelve equivalent Li(1)S5 square pyramids, corners with two equivalent S(2)Li2CrS tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Li(1)S5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Cr(1) atoms to form SLi3Cr2 trigonal bipyramids that share corners with eight equivalent S(2)Li2CrS tetrahedra, corners with two equivalent S(1)Li3Cr2 trigonal bipyramids,  an edgeedge with one S(2)Li2CrS tetrahedra, and edges with five equivalent S(1)Li3Cr2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and one S(2) atom to form distorted SLi2CrS tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Li(1)S5 square pyramids, corners with three equivalent S(2)Li2CrS tetrahedra, corners with eight equivalent S(1)Li3Cr2 trigonal bipyramids, and  an edgeedge with one S(1)Li3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. is represented by the CIF file [CIF]
data_Li2CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.782
_cell_length_b   6.782
_cell_length_c   5.894
_cell_angle_alpha   65.129
_cell_angle_beta   65.129
_cell_angle_gamma   29.282
_symmetry_Int_Tables_number   1
_cell_volume   119.428
_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  0.708  0.708  0.764  1.0
  Li  Li1  1  0.292  0.292  0.236  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.635  0.635  0.439  1.0
  S  S4  1  0.063  0.063  0.054  1.0
  S  S5  1  0.937  0.937  0.946  1.0
  S  S6  1  0.365  0.365  0.561  1.0
[/CIF]
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The material structure described by Li2CrS4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form LiS5 square pyramids that share corners with six equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Li2CrS tetrahedra,  an edgeedge with one Cr(1)S6 octahedra, and edges with four equivalent Li(1)S5 square pyramids. The corner-sharing octahedral tilt angles range from 17-67°. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with twelve equivalent Li(1)S5 square pyramids, corners with two equivalent S(2)Li2CrS tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Li(1)S5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Cr(1) atoms to form SLi3Cr2 trigonal bipyramids that share corners with eight equivalent S(2)Li2CrS tetrahedra, corners with two equivalent S(1)Li3Cr2 trigonal bipyramids,  an edgeedge with one S(2)Li2CrS tetrahedra, and edges with five equivalent S(1)Li3Cr2 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and one S(2) atom to form distorted SLi2CrS tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Li(1)S5 square pyramids, corners with three equivalent S(2)Li2CrS tetrahedra, corners with eight equivalent S(1)Li3Cr2 trigonal bipyramids, and  an edgeedge with one S(1)Li3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. is represented by the CIF file [CIF]
data_Li2CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.782
_cell_length_b   6.782
_cell_length_c   5.894
_cell_angle_alpha   65.129
_cell_angle_beta   65.129
_cell_angle_gamma   29.282
_symmetry_Int_Tables_number   1
_cell_volume   119.428
_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  0.708  0.708  0.764  1.0
  Li  Li1  1  0.292  0.292  0.236  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  S  S3  1  0.635  0.635  0.439  1.0
  S  S4  1  0.063  0.063  0.054  1.0
  S  S5  1  0.937  0.937  0.946  1.0
  S  S6  1  0.365  0.365  0.561  1.0
[/CIF]
.