The material structure described by LiNi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)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 are 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 edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)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 are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.814
_cell_length_b   4.996
_cell_length_c   5.136
_cell_angle_alpha   71.218
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.347
_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  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.000  0.744  0.302  1.0
  O  O4  1  0.500  0.207  0.285  1.0
  O  O5  1  0.000  0.256  0.698  1.0
  O  O6  1  0.500  0.793  0.715  1.0
[/CIF]
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The material structure described by LiNi2O4 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)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 are 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 edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)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 are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.814
_cell_length_b   4.996
_cell_length_c   5.136
_cell_angle_alpha   71.218
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   68.347
_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  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.000  0.744  0.302  1.0
  O  O4  1  0.500  0.207  0.285  1.0
  O  O5  1  0.000  0.256  0.698  1.0
  O  O6  1  0.500  0.793  0.715  1.0
[/CIF]
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