The structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)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, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), 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 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(3), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent 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 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   5.803
_cell_length_c   6.499
_cell_angle_alpha   102.704
_cell_angle_beta   97.423
_cell_angle_gamma   106.506
_symmetry_Int_Tables_number   1
_cell_volume   173.322
_cell_formula_units_Z   5
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  0.200  0.400  0.400  1.0
  Li  Li1  1  0.401  0.799  0.797  1.0
  Li  Li2  1  0.596  0.196  0.197  1.0
  Li  Li3  1  0.804  0.604  0.603  1.0
  Li  Li4  1  0.999  0.001  0.003  1.0
  Ni  Ni5  1  0.602  0.701  0.199  1.0
  Ni  Ni6  1  0.798  0.099  0.601  1.0
  Ni  Ni7  1  0.001  0.501  0.001  1.0
  Ni  Ni8  1  0.200  0.900  0.400  1.0
  Ni  Ni9  1  0.399  0.299  0.799  1.0
  O  O10  1  0.104  0.959  0.683  1.0
  O  O11  1  0.100  0.431  0.716  1.0
  O  O12  1  0.296  0.841  0.118  1.0
  O  O13  1  0.300  0.368  0.084  1.0
  O  O14  1  0.495  0.767  0.489  1.0
  O  O15  1  0.487  0.230  0.511  1.0
  O  O16  1  0.705  0.631  0.907  1.0
  O  O17  1  0.694  0.168  0.892  1.0
  O  O18  1  0.913  0.570  0.289  1.0
  O  O19  1  0.905  0.033  0.311  1.0
[/CIF]
.
The structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)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, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Li site, Li(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), 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 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ni(3), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent 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 0-2°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(2), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   5.803
_cell_length_c   6.499
_cell_angle_alpha   102.704
_cell_angle_beta   97.423
_cell_angle_gamma   106.506
_symmetry_Int_Tables_number   1
_cell_volume   173.322
_cell_formula_units_Z   5
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  0.200  0.400  0.400  1.0
  Li  Li1  1  0.401  0.799  0.797  1.0
  Li  Li2  1  0.596  0.196  0.197  1.0
  Li  Li3  1  0.804  0.604  0.603  1.0
  Li  Li4  1  0.999  0.001  0.003  1.0
  Ni  Ni5  1  0.602  0.701  0.199  1.0
  Ni  Ni6  1  0.798  0.099  0.601  1.0
  Ni  Ni7  1  0.001  0.501  0.001  1.0
  Ni  Ni8  1  0.200  0.900  0.400  1.0
  Ni  Ni9  1  0.399  0.299  0.799  1.0
  O  O10  1  0.104  0.959  0.683  1.0
  O  O11  1  0.100  0.431  0.716  1.0
  O  O12  1  0.296  0.841  0.118  1.0
  O  O13  1  0.300  0.368  0.084  1.0
  O  O14  1  0.495  0.767  0.489  1.0
  O  O15  1  0.487  0.230  0.511  1.0
  O  O16  1  0.705  0.631  0.907  1.0
  O  O17  1  0.694  0.168  0.892  1.0
  O  O18  1  0.913  0.570  0.289  1.0
  O  O19  1  0.905  0.033  0.311  1.0
[/CIF]
.