The material structure described by Li2(NiO2)3 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 LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. 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 four equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the CIF file [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.967
_cell_length_b   4.967
_cell_length_c   5.122
_cell_angle_alpha   80.559
_cell_angle_beta   80.559
_cell_angle_gamma   119.936
_symmetry_Int_Tables_number   1
_cell_volume   103.464
_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  0.671  0.329  0.000  1.0
  Li  Li1  1  0.329  0.671  0.000  1.0
  Ni  Ni2  1  0.835  0.165  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.165  0.835  0.500  1.0
  O  O5  1  0.245  0.245  0.297  1.0
  O  O6  1  0.908  0.552  0.285  1.0
  O  O7  1  0.552  0.908  0.285  1.0
  O  O8  1  0.448  0.092  0.715  1.0
  O  O9  1  0.092  0.448  0.715  1.0
  O  O10  1  0.755  0.755  0.703  1.0
[/CIF]
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The material structure described by Li2(NiO2)3 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 LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. 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 four equivalent Li(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. 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 four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids. is represented by the CIF file [CIF]
data_Li2(NiO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.967
_cell_length_b   4.967
_cell_length_c   5.122
_cell_angle_alpha   80.559
_cell_angle_beta   80.559
_cell_angle_gamma   119.936
_symmetry_Int_Tables_number   1
_cell_volume   103.464
_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  0.671  0.329  0.000  1.0
  Li  Li1  1  0.329  0.671  0.000  1.0
  Ni  Ni2  1  0.835  0.165  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.165  0.835  0.500  1.0
  O  O5  1  0.245  0.245  0.297  1.0
  O  O6  1  0.908  0.552  0.285  1.0
  O  O7  1  0.552  0.908  0.285  1.0
  O  O8  1  0.448  0.092  0.715  1.0
  O  O9  1  0.092  0.448  0.715  1.0
  O  O10  1  0.755  0.755  0.703  1.0
[/CIF]
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