The crystal structure described by LiNi2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) 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 six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the third Ni site, Ni(3) 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(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.794
_cell_length_c   5.737
_cell_angle_alpha   59.815
_cell_angle_beta   60.840
_cell_angle_gamma   58.877
_symmetry_Int_Tables_number   1
_cell_volume   133.066
_cell_formula_units_Z   2
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  0.122  0.113  0.131  1.0
  Li  Li1  1  0.878  0.887  0.869  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  1.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.267  0.255  0.708  1.0
  O  O7  1  0.758  0.746  0.715  1.0
  O  O8  1  0.733  0.746  0.292  1.0
  O  O9  1  0.259  0.699  0.272  1.0
  O  O10  1  0.242  0.254  0.285  1.0
  O  O11  1  0.289  0.756  0.743  1.0
  O  O12  1  0.741  0.301  0.728  1.0
  O  O13  1  0.711  0.244  0.257  1.0
[/CIF]
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The crystal structure described by LiNi2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) 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 six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the third Ni site, Ni(3) 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(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Ni(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted corner and edge-sharing OLiNi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.685
_cell_length_b   5.794
_cell_length_c   5.737
_cell_angle_alpha   59.815
_cell_angle_beta   60.840
_cell_angle_gamma   58.877
_symmetry_Int_Tables_number   1
_cell_volume   133.066
_cell_formula_units_Z   2
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  0.122  0.113  0.131  1.0
  Li  Li1  1  0.878  0.887  0.869  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  1.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.267  0.255  0.708  1.0
  O  O7  1  0.758  0.746  0.715  1.0
  O  O8  1  0.733  0.746  0.292  1.0
  O  O9  1  0.259  0.699  0.272  1.0
  O  O10  1  0.242  0.254  0.285  1.0
  O  O11  1  0.289  0.756  0.743  1.0
  O  O12  1  0.741  0.301  0.728  1.0
  O  O13  1  0.711  0.244  0.257  1.0
[/CIF]
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