The material described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form OLi4Ni2 octahedra that share corners with six equivalent O(1)Li4Ni2 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.048
_cell_length_b   10.048
_cell_length_c   14.270
_cell_angle_alpha   19.216
_cell_angle_beta   19.216
_cell_angle_gamma   32.859
_symmetry_Int_Tables_number   1
_cell_volume   137.186
_cell_formula_units_Z   4
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  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  1.000  1.000  0.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.500  1.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.028  0.028  0.222  1.0
  O  O9  1  0.958  0.458  0.313  1.0
  O  O10  1  0.458  0.958  0.313  1.0
  O  O11  1  0.972  0.972  0.778  1.0
  O  O12  1  0.531  0.531  0.219  1.0
  O  O13  1  0.042  0.542  0.687  1.0
  O  O14  1  0.542  0.042  0.687  1.0
  O  O15  1  0.469  0.469  0.781  1.0
[/CIF]
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The material described by LiNiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(2) atoms to form OLi4Ni2 octahedra that share corners with six equivalent O(1)Li4Ni2 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(1)Li4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(2), two equivalent Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni4 octahedra that share corners with six equivalent O(3)Li2Ni4 octahedra, edges with four equivalent O(1)Li4Ni2 octahedra, and edges with eight equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_LiNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.048
_cell_length_b   10.048
_cell_length_c   14.270
_cell_angle_alpha   19.216
_cell_angle_beta   19.216
_cell_angle_gamma   32.859
_symmetry_Int_Tables_number   1
_cell_volume   137.186
_cell_formula_units_Z   4
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  0.500  0.500  1.000  1.0
  Li  Li1  1  1.000  0.500  0.500  1.0
  Li  Li2  1  0.500  1.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  1.000  1.000  0.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.500  1.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.028  0.028  0.222  1.0
  O  O9  1  0.958  0.458  0.313  1.0
  O  O10  1  0.458  0.958  0.313  1.0
  O  O11  1  0.972  0.972  0.778  1.0
  O  O12  1  0.531  0.531  0.219  1.0
  O  O13  1  0.042  0.542  0.687  1.0
  O  O14  1  0.542  0.042  0.687  1.0
  O  O15  1  0.469  0.469  0.781  1.0
[/CIF]
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