The crystal structure described by Li(NiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with twelve equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. S(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SLiNi3 tetrahedra. is represented by the CIF card [CIF]
data_Li(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.840
_cell_length_b   6.840
_cell_length_c   6.840
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   226.329
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.625  0.125  0.125  1.0
  Ni  Ni3  1  0.125  0.125  0.625  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.125  0.625  0.125  1.0
  S  S6  1  0.919  0.360  0.360  1.0
  S  S7  1  0.360  0.360  0.919  1.0
  S  S8  1  0.360  0.360  0.360  1.0
  S  S9  1  0.331  0.890  0.890  1.0
  S  S10  1  0.890  0.331  0.890  1.0
  S  S11  1  0.890  0.890  0.331  1.0
  S  S12  1  0.360  0.919  0.360  1.0
  S  S13  1  0.890  0.890  0.890  1.0
[/CIF]
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The crystal structure described by Li(NiS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Li(1) is bonded to four equivalent S(1) atoms to form LiS4 tetrahedra that share corners with twelve equivalent Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. Ni(1) is bonded to six equivalent S(1) atoms to form NiS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra and edges with six equivalent Ni(1)S6 octahedra. S(1) is bonded to one Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing SLiNi3 tetrahedra. is represented by the CIF card [CIF]
data_Li(NiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.840
_cell_length_b   6.840
_cell_length_c   6.840
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   226.329
_cell_formula_units_Z   2
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  0.750  0.750  0.750  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.625  0.125  0.125  1.0
  Ni  Ni3  1  0.125  0.125  0.625  1.0
  Ni  Ni4  1  0.125  0.125  0.125  1.0
  Ni  Ni5  1  0.125  0.625  0.125  1.0
  S  S6  1  0.919  0.360  0.360  1.0
  S  S7  1  0.360  0.360  0.919  1.0
  S  S8  1  0.360  0.360  0.360  1.0
  S  S9  1  0.331  0.890  0.890  1.0
  S  S10  1  0.890  0.331  0.890  1.0
  S  S11  1  0.890  0.890  0.331  1.0
  S  S12  1  0.360  0.919  0.360  1.0
  S  S13  1  0.890  0.890  0.890  1.0
[/CIF]
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