The material described by LiNi2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) 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)O4 tetrahedra, edges with two equivalent Ni(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(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)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 to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms 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   5.561
_cell_length_b   5.725
_cell_length_c   5.724
_cell_angle_alpha   58.366
_cell_angle_beta   60.952
_cell_angle_gamma   60.949
_symmetry_Int_Tables_number   1
_cell_volume   128.951
_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  0.136  0.114  0.114  1.0
  Li  Li1  1  0.864  0.886  0.886  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  1.000  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  0.725  0.749  0.301  1.0
  O  O7  1  0.724  0.748  0.748  1.0
  O  O8  1  0.275  0.251  0.699  1.0
  O  O9  1  0.275  0.699  0.251  1.0
  O  O10  1  0.276  0.252  0.252  1.0
  O  O11  1  0.721  0.252  0.252  1.0
  O  O12  1  0.725  0.301  0.749  1.0
  O  O13  1  0.279  0.748  0.748  1.0
[/CIF]
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The material described by LiNi2O4 is Spinel structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra and corners with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) 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)O4 tetrahedra, edges with two equivalent Ni(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(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)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 to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Ni(1), and two equivalent Ni(2) atoms 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   5.561
_cell_length_b   5.725
_cell_length_c   5.724
_cell_angle_alpha   58.366
_cell_angle_beta   60.952
_cell_angle_gamma   60.949
_symmetry_Int_Tables_number   1
_cell_volume   128.951
_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  0.136  0.114  0.114  1.0
  Li  Li1  1  0.864  0.886  0.886  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.500  1.000  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  0.725  0.749  0.301  1.0
  O  O7  1  0.724  0.748  0.748  1.0
  O  O8  1  0.275  0.251  0.699  1.0
  O  O9  1  0.275  0.699  0.251  1.0
  O  O10  1  0.276  0.252  0.252  1.0
  O  O11  1  0.721  0.252  0.252  1.0
  O  O12  1  0.725  0.301  0.749  1.0
  O  O13  1  0.279  0.748  0.748  1.0
[/CIF]
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