The crystal structure described by Li(NiO2)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)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 range from 14-17°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)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 range from 14-17°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the third O site, O(3) 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 card [CIF]
data_Li(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.675
_cell_length_c   5.279
_cell_angle_alpha   73.556
_cell_angle_beta   73.556
_cell_angle_gamma   59.108
_symmetry_Int_Tables_number   1
_cell_volume   137.955
_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  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.748  0.748  0.011  1.0
  Ni  Ni2  1  0.250  0.750  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.000  1.0
  Ni  Ni4  1  0.252  0.252  0.989  1.0
  O  O5  1  0.611  0.611  0.804  1.0
  O  O6  1  0.113  0.628  0.809  1.0
  O  O7  1  0.628  0.113  0.809  1.0
  O  O8  1  0.108  0.108  0.794  1.0
  O  O9  1  0.892  0.892  0.206  1.0
  O  O10  1  0.372  0.887  0.191  1.0
  O  O11  1  0.887  0.372  0.191  1.0
  O  O12  1  0.389  0.389  0.196  1.0
[/CIF]
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The crystal structure described by Li(NiO2)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Ni(1)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 range from 14-17°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)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 range from 14-17°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the third O site, O(3) 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 card [CIF]
data_Li(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.675
_cell_length_b   5.675
_cell_length_c   5.279
_cell_angle_alpha   73.556
_cell_angle_beta   73.556
_cell_angle_gamma   59.108
_symmetry_Int_Tables_number   1
_cell_volume   137.955
_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  0.000  0.000  0.500  1.0
  Ni  Ni1  1  0.748  0.748  0.011  1.0
  Ni  Ni2  1  0.250  0.750  0.000  1.0
  Ni  Ni3  1  0.750  0.250  0.000  1.0
  Ni  Ni4  1  0.252  0.252  0.989  1.0
  O  O5  1  0.611  0.611  0.804  1.0
  O  O6  1  0.113  0.628  0.809  1.0
  O  O7  1  0.628  0.113  0.809  1.0
  O  O8  1  0.108  0.108  0.794  1.0
  O  O9  1  0.892  0.892  0.206  1.0
  O  O10  1  0.372  0.887  0.191  1.0
  O  O11  1  0.887  0.372  0.191  1.0
  O  O12  1  0.389  0.389  0.196  1.0
[/CIF]
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