The material described by LiCr4InS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one S(4) and three equivalent S(3) atoms to form LiS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(2) and three equivalent S(1) atoms to form CrS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. In(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one In(1) atom. In the second S site, S(2) is bonded in a distorted trigonal pyramidal geometry to one Cr(2) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one In(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr4InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.310
_cell_length_b   7.310
_cell_length_c   7.310
_cell_angle_alpha   58.459
_cell_angle_beta   58.459
_cell_angle_gamma   58.459
_symmetry_Int_Tables_number   1
_cell_volume   266.444
_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  0.374  0.374  0.374  1.0
  Cr  Cr1  1  0.488  0.004  0.004  1.0
  Cr  Cr2  1  0.004  0.004  0.488  1.0
  Cr  Cr3  1  0.004  0.488  0.004  1.0
  Cr  Cr4  1  0.627  0.627  0.627  1.0
  In  In5  1  0.003  0.003  0.003  1.0
  S  S6  1  0.231  0.745  0.745  1.0
  S  S7  1  0.745  0.745  0.231  1.0
  S  S8  1  0.745  0.231  0.745  1.0
  S  S9  1  0.759  0.759  0.759  1.0
  S  S10  1  0.775  0.254  0.254  1.0
  S  S11  1  0.254  0.254  0.775  1.0
  S  S12  1  0.254  0.775  0.254  1.0
  S  S13  1  0.237  0.237  0.237  1.0
[/CIF]
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The material described by LiCr4InS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one S(4) and three equivalent S(3) atoms to form LiS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(2) and three equivalent S(1) atoms to form CrS4 tetrahedra that share corners with three equivalent In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. In(1) is bonded to three equivalent S(1) and three equivalent S(3) atoms to form InS6 octahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Cr(2)S4 tetrahedra, and edges with six equivalent Cr(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(1), and one In(1) atom. In the second S site, S(2) is bonded in a distorted trigonal pyramidal geometry to one Cr(2) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one In(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCr4InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.310
_cell_length_b   7.310
_cell_length_c   7.310
_cell_angle_alpha   58.459
_cell_angle_beta   58.459
_cell_angle_gamma   58.459
_symmetry_Int_Tables_number   1
_cell_volume   266.444
_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  0.374  0.374  0.374  1.0
  Cr  Cr1  1  0.488  0.004  0.004  1.0
  Cr  Cr2  1  0.004  0.004  0.488  1.0
  Cr  Cr3  1  0.004  0.488  0.004  1.0
  Cr  Cr4  1  0.627  0.627  0.627  1.0
  In  In5  1  0.003  0.003  0.003  1.0
  S  S6  1  0.231  0.745  0.745  1.0
  S  S7  1  0.745  0.745  0.231  1.0
  S  S8  1  0.745  0.231  0.745  1.0
  S  S9  1  0.759  0.759  0.759  1.0
  S  S10  1  0.775  0.254  0.254  1.0
  S  S11  1  0.254  0.254  0.775  1.0
  S  S12  1  0.254  0.775  0.254  1.0
  S  S13  1  0.237  0.237  0.237  1.0
[/CIF]
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