The material described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.034
_cell_length_b   4.146
_cell_length_c   5.028
_cell_angle_alpha   114.341
_cell_angle_beta   113.651
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   68.790
_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  0.250  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  1.000  0.000  1.0
  Ni  Ni3  1  0.250  0.750  0.499  1.0
  O  O4  1  0.229  0.230  0.459  1.0
  O  O5  1  0.770  0.769  0.539  1.0
  O  O6  1  0.480  0.980  0.961  1.0
  O  O7  1  0.020  0.520  0.041  1.0
[/CIF]
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The material described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.034
_cell_length_b   4.146
_cell_length_c   5.028
_cell_angle_alpha   114.341
_cell_angle_beta   113.651
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   68.790
_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  0.250  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  1.000  0.000  1.0
  Ni  Ni3  1  0.250  0.750  0.499  1.0
  O  O4  1  0.229  0.230  0.459  1.0
  O  O5  1  0.770  0.769  0.539  1.0
  O  O6  1  0.480  0.980  0.961  1.0
  O  O7  1  0.020  0.520  0.041  1.0
[/CIF]
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