The material described by Li3(CrS2)4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted edge-sharing CrS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent S(2)Li2Cr3 square pyramids, corners with five equivalent S(3)LiCr3 trigonal pyramids, edges with two equivalent S(2)Li2Cr3 square pyramids, and edges with two equivalent S(3)LiCr3 trigonal pyramids. In the third S site, S(3) is bonded to one Li(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SLiCr3 trigonal pyramids that share corners with five equivalent S(2)Li2Cr3 square pyramids, corners with four equivalent S(3)LiCr3 trigonal pyramids, and edges with two equivalent S(2)Li2Cr3 square pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.635
_cell_length_b   7.635
_cell_length_c   7.635
_cell_angle_alpha   54.314
_cell_angle_beta   54.314
_cell_angle_gamma   54.314
_symmetry_Int_Tables_number   1
_cell_volume   272.948
_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  0.138  0.642  0.642  1.0
  Li  Li1  1  0.642  0.138  0.642  1.0
  Li  Li2  1  0.642  0.642  0.138  1.0
  Cr  Cr3  1  0.999  0.999  0.999  1.0
  Cr  Cr4  1  0.488  0.005  0.488  1.0
  Cr  Cr5  1  0.005  0.488  0.488  1.0
  Cr  Cr6  1  0.488  0.488  0.005  1.0
  S  S7  1  0.731  0.731  0.731  1.0
  S  S8  1  0.234  0.234  0.729  1.0
  S  S9  1  0.765  0.263  0.765  1.0
  S  S10  1  0.263  0.765  0.765  1.0
  S  S11  1  0.234  0.729  0.234  1.0
  S  S12  1  0.729  0.234  0.234  1.0
  S  S13  1  0.765  0.765  0.263  1.0
  S  S14  1  0.259  0.259  0.259  1.0
[/CIF]
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The material described by Li3(CrS2)4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form edge-sharing CrS6 octahedra. In the second Cr site, Cr(2) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form distorted edge-sharing CrS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Cr(2) atoms. In the second S site, S(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent S(2)Li2Cr3 square pyramids, corners with five equivalent S(3)LiCr3 trigonal pyramids, edges with two equivalent S(2)Li2Cr3 square pyramids, and edges with two equivalent S(3)LiCr3 trigonal pyramids. In the third S site, S(3) is bonded to one Li(1), one Cr(1), and two equivalent Cr(2) atoms to form distorted SLiCr3 trigonal pyramids that share corners with five equivalent S(2)Li2Cr3 square pyramids, corners with four equivalent S(3)LiCr3 trigonal pyramids, and edges with two equivalent S(2)Li2Cr3 square pyramids. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.635
_cell_length_b   7.635
_cell_length_c   7.635
_cell_angle_alpha   54.314
_cell_angle_beta   54.314
_cell_angle_gamma   54.314
_symmetry_Int_Tables_number   1
_cell_volume   272.948
_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  0.138  0.642  0.642  1.0
  Li  Li1  1  0.642  0.138  0.642  1.0
  Li  Li2  1  0.642  0.642  0.138  1.0
  Cr  Cr3  1  0.999  0.999  0.999  1.0
  Cr  Cr4  1  0.488  0.005  0.488  1.0
  Cr  Cr5  1  0.005  0.488  0.488  1.0
  Cr  Cr6  1  0.488  0.488  0.005  1.0
  S  S7  1  0.731  0.731  0.731  1.0
  S  S8  1  0.234  0.234  0.729  1.0
  S  S9  1  0.765  0.263  0.765  1.0
  S  S10  1  0.263  0.765  0.765  1.0
  S  S11  1  0.234  0.729  0.234  1.0
  S  S12  1  0.729  0.234  0.234  1.0
  S  S13  1  0.765  0.765  0.263  1.0
  S  S14  1  0.259  0.259  0.259  1.0
[/CIF]
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