The material described by LiNi2O4 crystallizes in the triclinic P-1 space group. 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.846
_cell_length_b   4.916
_cell_length_c   5.135
_cell_angle_alpha   108.647
_cell_angle_beta   90.197
_cell_angle_gamma   92.219
_symmetry_Int_Tables_number   1
_cell_volume   68.025
_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  0.500  1.000  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.484  0.778  0.800  1.0
  O  O4  1  0.516  0.222  0.200  1.0
  O  O5  1  0.033  0.244  0.786  1.0
  O  O6  1  0.967  0.756  0.214  1.0
[/CIF]
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The material described by LiNi2O4 crystallizes in the triclinic P-1 space group. 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.846
_cell_length_b   4.916
_cell_length_c   5.135
_cell_angle_alpha   108.647
_cell_angle_beta   90.197
_cell_angle_gamma   92.219
_symmetry_Int_Tables_number   1
_cell_volume   68.025
_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  0.500  1.000  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.484  0.778  0.800  1.0
  O  O4  1  0.516  0.222  0.200  1.0
  O  O5  1  0.033  0.244  0.786  1.0
  O  O6  1  0.967  0.756  0.214  1.0
[/CIF]
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