The material structure described by Li(NiS)2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ni(1)S4 tetrahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ni(1)S4 tetrahedra. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Ni(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Ni(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. S(1) is bonded to three equivalent Li(1) and four equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li(NiS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   5.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.114
_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
  Ni  Ni1  1  0.333  0.667  0.364  1.0
  Ni  Ni2  1  0.667  0.333  0.636  1.0
  S  S3  1  0.333  0.667  0.741  1.0
  S  S4  1  0.667  0.333  0.259  1.0
[/CIF]
.
The material structure described by Li(NiS)2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ni(1)S4 tetrahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Ni(1)S4 tetrahedra. Ni(1) is bonded to four equivalent S(1) atoms to form NiS4 tetrahedra that share corners with six equivalent Li(1)S6 octahedra, corners with six equivalent Ni(1)S4 tetrahedra, edges with three equivalent Li(1)S6 octahedra, and edges with three equivalent Ni(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-54°. S(1) is bonded to three equivalent Li(1) and four equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li(NiS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.684
_cell_length_b   3.684
_cell_length_c   5.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.114
_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
  Ni  Ni1  1  0.333  0.667  0.364  1.0
  Ni  Ni2  1  0.667  0.333  0.636  1.0
  S  S3  1  0.333  0.667  0.741  1.0
  S  S4  1  0.667  0.333  0.259  1.0
[/CIF]
.