The structure described by LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing NiO6 octahedra. 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 OLi3Ni3 octahedra that share corners with six equivalent O(2)LiNi3 tetrahedra, edges with six equivalent O(1)Li3Ni3 octahedra, and edges with three equivalent O(2)LiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, corners with six equivalent O(2)LiNi3 tetrahedra, and edges with three equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. is represented by the CIF file [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.996
_cell_length_b   2.996
_cell_length_c   5.063
_cell_angle_alpha   86.491
_cell_angle_beta   86.491
_cell_angle_gamma   56.212
_symmetry_Int_Tables_number   1
_cell_volume   37.665
_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  0.339  0.339  0.596  1.0
  Ni  Ni1  1  0.004  0.004  0.028  1.0
  O  O2  1  0.648  0.648  0.803  1.0
  O  O3  1  0.341  0.341  0.222  1.0
[/CIF]
.
The structure described by LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form edge-sharing NiO6 octahedra. 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 OLi3Ni3 octahedra that share corners with six equivalent O(2)LiNi3 tetrahedra, edges with six equivalent O(1)Li3Ni3 octahedra, and edges with three equivalent O(2)LiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted OLiNi3 tetrahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, corners with six equivalent O(2)LiNi3 tetrahedra, and edges with three equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. is represented by the CIF file [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.996
_cell_length_b   2.996
_cell_length_c   5.063
_cell_angle_alpha   86.491
_cell_angle_beta   86.491
_cell_angle_gamma   56.212
_symmetry_Int_Tables_number   1
_cell_volume   37.665
_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  0.339  0.339  0.596  1.0
  Ni  Ni1  1  0.004  0.004  0.028  1.0
  O  O2  1  0.648  0.648  0.803  1.0
  O  O3  1  0.341  0.341  0.222  1.0
[/CIF]
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