The compound described by Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ni(3) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(3), and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Li(NiO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.917
_cell_length_b   5.819
_cell_length_c   6.432
_cell_angle_alpha   105.639
_cell_angle_beta   96.829
_cell_angle_gamma   106.433
_symmetry_Int_Tables_number   1
_cell_volume   166.140
_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  0.000  1.0
  Ni  Ni1  1  0.199  0.896  0.403  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.801  0.104  0.597  1.0
  Ni  Ni4  1  0.599  0.696  0.204  1.0
  Ni  Ni5  1  0.401  0.304  0.796  1.0
  O  O6  1  0.493  0.216  0.517  1.0
  O  O7  1  0.278  0.821  0.120  1.0
  O  O8  1  0.082  0.425  0.716  1.0
  O  O9  1  0.901  0.017  0.319  1.0
  O  O10  1  0.708  0.630  0.930  1.0
  O  O11  1  0.918  0.575  0.284  1.0
  O  O12  1  0.722  0.179  0.880  1.0
  O  O13  1  0.507  0.784  0.483  1.0
  O  O14  1  0.292  0.370  0.070  1.0
  O  O15  1  0.099  0.983  0.681  1.0
[/CIF]
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The compound described by Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ni(3) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(3), and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(3) atoms. is represented by the CIF card [CIF]
data_Li(NiO2)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.917
_cell_length_b   5.819
_cell_length_c   6.432
_cell_angle_alpha   105.639
_cell_angle_beta   96.829
_cell_angle_gamma   106.433
_symmetry_Int_Tables_number   1
_cell_volume   166.140
_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  0.000  1.0
  Ni  Ni1  1  0.199  0.896  0.403  1.0
  Ni  Ni2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.801  0.104  0.597  1.0
  Ni  Ni4  1  0.599  0.696  0.204  1.0
  Ni  Ni5  1  0.401  0.304  0.796  1.0
  O  O6  1  0.493  0.216  0.517  1.0
  O  O7  1  0.278  0.821  0.120  1.0
  O  O8  1  0.082  0.425  0.716  1.0
  O  O9  1  0.901  0.017  0.319  1.0
  O  O10  1  0.708  0.630  0.930  1.0
  O  O11  1  0.918  0.575  0.284  1.0
  O  O12  1  0.722  0.179  0.880  1.0
  O  O13  1  0.507  0.784  0.483  1.0
  O  O14  1  0.292  0.370  0.070  1.0
  O  O15  1  0.099  0.983  0.681  1.0
[/CIF]
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