The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) 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 Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two O(1,1) and four O(2,2) 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 Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the third O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   8.755
_cell_length_c   5.059
_cell_angle_alpha   90.007
_cell_angle_beta   81.053
_cell_angle_gamma   150.366
_symmetry_Int_Tables_number   1
_cell_volume   104.684
_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  0.999  1.000  0.000  1.0
  Li  Li1  1  0.001  0.333  0.000  1.0
  Li  Li2  1  0.000  0.667  0.000  1.0
  Ni  Ni3  1  0.999  0.166  0.500  1.0
  Ni  Ni4  1  0.000  0.834  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.459  0.229  0.269  1.0
  O  O7  1  0.512  0.928  0.277  1.0
  O  O8  1  0.512  0.584  0.277  1.0
  O  O9  1  0.489  0.072  0.722  1.0
  O  O10  1  0.489  0.418  0.722  1.0
  O  O11  1  0.539  0.769  0.732  1.0
[/CIF]
.
The material structure described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four O(2,2) 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 Ni(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two O(1,1) and four O(2,2) 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 Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four O(2,2) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the third O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. In the fourth O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ni(2), 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 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   8.755
_cell_length_c   5.059
_cell_angle_alpha   90.007
_cell_angle_beta   81.053
_cell_angle_gamma   150.366
_symmetry_Int_Tables_number   1
_cell_volume   104.684
_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  0.999  1.000  0.000  1.0
  Li  Li1  1  0.001  0.333  0.000  1.0
  Li  Li2  1  0.000  0.667  0.000  1.0
  Ni  Ni3  1  0.999  0.166  0.500  1.0
  Ni  Ni4  1  0.000  0.834  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.459  0.229  0.269  1.0
  O  O7  1  0.512  0.928  0.277  1.0
  O  O8  1  0.512  0.584  0.277  1.0
  O  O9  1  0.489  0.072  0.722  1.0
  O  O10  1  0.489  0.418  0.722  1.0
  O  O11  1  0.539  0.769  0.732  1.0
[/CIF]
.