The material described by Li2(NiO2)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-17°. 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 two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 6°. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Ni(2) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.877
_cell_length_b   5.853
_cell_length_c   6.535
_cell_angle_alpha   73.915
_cell_angle_beta   77.935
_cell_angle_gamma   87.481
_symmetry_Int_Tables_number   1
_cell_volume   103.380
_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  0.338  0.192  0.310  1.0
  Li  Li1  1  0.662  0.808  0.690  1.0
  Ni  Ni2  1  1.000  0.000  0.000  1.0
  Ni  Ni3  1  0.341  0.668  0.331  1.0
  Ni  Ni4  1  0.659  0.332  0.669  1.0
  O  O5  1  0.509  0.785  0.017  1.0
  O  O6  1  0.491  0.215  0.983  1.0
  O  O7  1  0.885  0.916  0.306  1.0
  O  O8  1  0.115  0.084  0.694  1.0
  O  O9  1  0.204  0.576  0.640  1.0
  O  O10  1  0.796  0.424  0.360  1.0
[/CIF]
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The material described by Li2(NiO2)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with five equivalent Ni(2)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-17°. 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 two equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 6°. In the second Ni site, Ni(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form NiO6 octahedra that share corners with five equivalent Li(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 5-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to three equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1) and three equivalent Ni(2) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with four equivalent O(3)Li2Ni3 square pyramids. The corner-sharing octahedral tilt angles range from 1-9°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.877
_cell_length_b   5.853
_cell_length_c   6.535
_cell_angle_alpha   73.915
_cell_angle_beta   77.935
_cell_angle_gamma   87.481
_symmetry_Int_Tables_number   1
_cell_volume   103.380
_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  0.338  0.192  0.310  1.0
  Li  Li1  1  0.662  0.808  0.690  1.0
  Ni  Ni2  1  1.000  0.000  0.000  1.0
  Ni  Ni3  1  0.341  0.668  0.331  1.0
  Ni  Ni4  1  0.659  0.332  0.669  1.0
  O  O5  1  0.509  0.785  0.017  1.0
  O  O6  1  0.491  0.215  0.983  1.0
  O  O7  1  0.885  0.916  0.306  1.0
  O  O8  1  0.115  0.084  0.694  1.0
  O  O9  1  0.204  0.576  0.640  1.0
  O  O10  1  0.796  0.424  0.360  1.0
[/CIF]
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