The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   8.739
_cell_length_c   5.064
_cell_angle_alpha   90.748
_cell_angle_beta   79.949
_cell_angle_gamma   149.892
_symmetry_Int_Tables_number   1
_cell_volume   104.924
_cell_formula_units_Z   3
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  0.980  0.982  0.007  1.0
  Li  Li1  1  0.011  0.339  0.999  1.0
  Li  Li2  1  0.007  0.675  0.995  1.0
  Ni  Ni3  1  0.995  0.165  0.499  1.0
  Ni  Ni4  1  0.995  0.831  0.500  1.0
  Ni  Ni5  1  0.005  0.502  0.500  1.0
  O  O6  1  0.435  0.213  0.282  1.0
  O  O7  1  0.486  0.921  0.276  1.0
  O  O8  1  0.534  0.599  0.272  1.0
  O  O9  1  0.494  0.073  0.717  1.0
  O  O10  1  0.522  0.441  0.718  1.0
  O  O11  1  0.536  0.758  0.734  1.0
[/CIF]
.
The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.999
_cell_length_b   8.739
_cell_length_c   5.064
_cell_angle_alpha   90.748
_cell_angle_beta   79.949
_cell_angle_gamma   149.892
_symmetry_Int_Tables_number   1
_cell_volume   104.924
_cell_formula_units_Z   3
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  0.980  0.982  0.007  1.0
  Li  Li1  1  0.011  0.339  0.999  1.0
  Li  Li2  1  0.007  0.675  0.995  1.0
  Ni  Ni3  1  0.995  0.165  0.499  1.0
  Ni  Ni4  1  0.995  0.831  0.500  1.0
  Ni  Ni5  1  0.005  0.502  0.500  1.0
  O  O6  1  0.435  0.213  0.282  1.0
  O  O7  1  0.486  0.921  0.276  1.0
  O  O8  1  0.534  0.599  0.272  1.0
  O  O9  1  0.494  0.073  0.717  1.0
  O  O10  1  0.522  0.441  0.718  1.0
  O  O11  1  0.536  0.758  0.734  1.0
[/CIF]
.