The material structure described by LiNiS2 is Modderite-derived structured and crystallizes in the monoclinic P2/c space group. Li(1) is bonded to six equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Ni(1) is bonded to six equivalent S(1) atoms to form distorted NiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ni(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. S(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ni3 pentagonal pyramids. is represented by the CIF card [CIF]
data_LiNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.426
_cell_length_b   3.426
_cell_length_c   5.759
_cell_angle_alpha   89.931
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   58.531
_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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  S  S2  1  0.169  0.837  0.789  1.0
  S  S3  1  0.831  0.163  0.211  1.0
[/CIF]
.
The material structure described by LiNiS2 is Modderite-derived structured and crystallizes in the monoclinic P2/c space group. Li(1) is bonded to six equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with twelve equivalent Ni(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Ni(1) is bonded to six equivalent S(1) atoms to form distorted NiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ni(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. S(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ni3 pentagonal pyramids. is represented by the CIF card [CIF]
data_LiNiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.426
_cell_length_b   3.426
_cell_length_c   5.759
_cell_angle_alpha   89.931
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   58.531
_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  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  S  S2  1  0.169  0.837  0.789  1.0
  S  S3  1  0.831  0.163  0.211  1.0
[/CIF]
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