The material structure described by Li(NiO2)3 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)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 are 14°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Li(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.868
_cell_length_b   4.868
_cell_length_c   5.233
_cell_angle_alpha   99.531
_cell_angle_beta   99.531
_cell_angle_gamma   118.702
_symmetry_Int_Tables_number   1
_cell_volume   102.884
_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  0.833  0.167  0.500  1.0
  Ni  Ni1  1  0.333  0.667  0.000  1.0
  Ni  Ni2  1  0.667  0.333  1.000  1.0
  Ni  Ni3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.628  0.962  0.792  1.0
  O  O5  1  0.038  0.372  0.208  1.0
  O  O6  1  0.259  0.261  0.806  1.0
  O  O7  1  0.927  0.592  0.806  1.0
  O  O8  1  0.408  0.073  0.194  1.0
  O  O9  1  0.739  0.741  0.194  1.0
[/CIF]
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The material structure described by Li(NiO2)3 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)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 are 14°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Li(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.868
_cell_length_b   4.868
_cell_length_c   5.233
_cell_angle_alpha   99.531
_cell_angle_beta   99.531
_cell_angle_gamma   118.702
_symmetry_Int_Tables_number   1
_cell_volume   102.884
_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  0.833  0.167  0.500  1.0
  Ni  Ni1  1  0.333  0.667  0.000  1.0
  Ni  Ni2  1  0.667  0.333  1.000  1.0
  Ni  Ni3  1  1.000  0.000  1.000  1.0
  O  O4  1  0.628  0.962  0.792  1.0
  O  O5  1  0.038  0.372  0.208  1.0
  O  O6  1  0.259  0.261  0.806  1.0
  O  O7  1  0.927  0.592  0.806  1.0
  O  O8  1  0.408  0.073  0.194  1.0
  O  O9  1  0.739  0.741  0.194  1.0
[/CIF]
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