The material described by Li2CrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Li site, Li(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Cr(1)S6 octahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.105
_cell_length_c   12.061
_cell_angle_alpha   85.036
_cell_angle_beta   85.036
_cell_angle_gamma   119.906
_symmetry_Int_Tables_number   1
_cell_volume   383.841
_cell_formula_units_Z   4
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  0.835  0.676  0.499  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.915  0.085  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.324  0.165  0.001  1.0
  Li  Li5  1  0.676  0.835  0.999  1.0
  Li  Li6  1  0.085  0.915  0.750  1.0
  Li  Li7  1  0.165  0.324  0.501  1.0
  Cr  Cr8  1  0.756  0.244  0.750  1.0
  Cr  Cr9  1  0.578  0.422  0.250  1.0
  Cr  Cr10  1  0.422  0.578  0.750  1.0
  Cr  Cr11  1  0.244  0.756  0.250  1.0
  S  S12  1  0.950  0.766  0.135  1.0
  S  S13  1  0.690  0.511  0.863  1.0
  S  S14  1  0.873  0.411  0.362  1.0
  S  S15  1  0.489  0.310  0.637  1.0
  S  S16  1  0.766  0.950  0.635  1.0
  S  S17  1  0.411  0.873  0.862  1.0
  S  S18  1  0.589  0.127  0.138  1.0
  S  S19  1  0.234  0.050  0.365  1.0
  S  S20  1  0.511  0.690  0.363  1.0
  S  S21  1  0.127  0.589  0.638  1.0
  S  S22  1  0.310  0.489  0.137  1.0
  S  S23  1  0.050  0.234  0.865  1.0
[/CIF]
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The material described by Li2CrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Li(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(3)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(2)S6 octahedra, edges with two equivalent Li(3)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with six equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Li site, Li(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LiS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Cr(1)S6 octahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Cr(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Li(2)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, edges with three equivalent Li(3)S6 octahedra, edges with three equivalent Cr(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second S site, S(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third S site, S(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Cr(1), and one Cr(2) atom to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.105
_cell_length_c   12.061
_cell_angle_alpha   85.036
_cell_angle_beta   85.036
_cell_angle_gamma   119.906
_symmetry_Int_Tables_number   1
_cell_volume   383.841
_cell_formula_units_Z   4
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  0.835  0.676  0.499  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.915  0.085  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.324  0.165  0.001  1.0
  Li  Li5  1  0.676  0.835  0.999  1.0
  Li  Li6  1  0.085  0.915  0.750  1.0
  Li  Li7  1  0.165  0.324  0.501  1.0
  Cr  Cr8  1  0.756  0.244  0.750  1.0
  Cr  Cr9  1  0.578  0.422  0.250  1.0
  Cr  Cr10  1  0.422  0.578  0.750  1.0
  Cr  Cr11  1  0.244  0.756  0.250  1.0
  S  S12  1  0.950  0.766  0.135  1.0
  S  S13  1  0.690  0.511  0.863  1.0
  S  S14  1  0.873  0.411  0.362  1.0
  S  S15  1  0.489  0.310  0.637  1.0
  S  S16  1  0.766  0.950  0.635  1.0
  S  S17  1  0.411  0.873  0.862  1.0
  S  S18  1  0.589  0.127  0.138  1.0
  S  S19  1  0.234  0.050  0.365  1.0
  S  S20  1  0.511  0.690  0.363  1.0
  S  S21  1  0.127  0.589  0.638  1.0
  S  S22  1  0.310  0.489  0.137  1.0
  S  S23  1  0.050  0.234  0.865  1.0
[/CIF]
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