The material structure described by Li3(NiO2)8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)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 11-14°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ni site, Ni(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are eight 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(2), one Ni(3), and one Ni(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ni(2), one Ni(3), and one Ni(4) atom to form edge-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(4), and two equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(4), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li3(NiO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.967
_cell_length_b   6.465
_cell_length_c   8.555
_cell_angle_alpha   95.095
_cell_angle_beta   95.214
_cell_angle_gamma   96.658
_symmetry_Int_Tables_number   1
_cell_volume   270.364
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.136  0.865  1.0
  Li  Li2  1  0.500  0.864  0.135  1.0
  Ni  Ni3  1  0.750  0.063  0.438  1.0
  Ni  Ni4  1  0.752  0.566  0.938  1.0
  Ni  Ni5  1  0.250  0.686  0.811  1.0
  Ni  Ni6  1  0.750  0.814  0.689  1.0
  Ni  Ni7  1  0.250  0.186  0.311  1.0
  Ni  Ni8  1  0.750  0.314  0.189  1.0
  Ni  Ni9  1  0.248  0.434  0.062  1.0
  Ni  Ni10  1  0.250  0.937  0.562  1.0
  O  O11  1  0.893  0.567  0.737  1.0
  O  O12  1  0.853  0.055  0.234  1.0
  O  O13  1  0.623  0.569  0.139  1.0
  O  O14  1  0.866  0.308  0.985  1.0
  O  O15  1  0.601  0.815  0.890  1.0
  O  O16  1  0.607  0.061  0.638  1.0
  O  O17  1  0.355  0.680  0.607  1.0
  O  O18  1  0.894  0.813  0.489  1.0
  O  O19  1  0.106  0.187  0.511  1.0
  O  O20  1  0.645  0.320  0.393  1.0
  O  O21  1  0.393  0.939  0.362  1.0
  O  O22  1  0.399  0.185  0.110  1.0
  O  O23  1  0.134  0.692  0.015  1.0
  O  O24  1  0.377  0.431  0.861  1.0
  O  O25  1  0.147  0.945  0.766  1.0
  O  O26  1  0.107  0.433  0.263  1.0
[/CIF]
.
The material structure described by Li3(NiO2)8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(4)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 11-14°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(7), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the second Ni site, Ni(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with three equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and edges with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are eight 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(2), one Ni(3), and one Ni(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(1), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ni(2), one Ni(3), and one Ni(4) atom to form edge-sharing OLi2Ni3 square pyramids. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ni(4), and two equivalent Ni(1) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(4), and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_Li3(NiO2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.967
_cell_length_b   6.465
_cell_length_c   8.555
_cell_angle_alpha   95.095
_cell_angle_beta   95.214
_cell_angle_gamma   96.658
_symmetry_Int_Tables_number   1
_cell_volume   270.364
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.136  0.865  1.0
  Li  Li2  1  0.500  0.864  0.135  1.0
  Ni  Ni3  1  0.750  0.063  0.438  1.0
  Ni  Ni4  1  0.752  0.566  0.938  1.0
  Ni  Ni5  1  0.250  0.686  0.811  1.0
  Ni  Ni6  1  0.750  0.814  0.689  1.0
  Ni  Ni7  1  0.250  0.186  0.311  1.0
  Ni  Ni8  1  0.750  0.314  0.189  1.0
  Ni  Ni9  1  0.248  0.434  0.062  1.0
  Ni  Ni10  1  0.250  0.937  0.562  1.0
  O  O11  1  0.893  0.567  0.737  1.0
  O  O12  1  0.853  0.055  0.234  1.0
  O  O13  1  0.623  0.569  0.139  1.0
  O  O14  1  0.866  0.308  0.985  1.0
  O  O15  1  0.601  0.815  0.890  1.0
  O  O16  1  0.607  0.061  0.638  1.0
  O  O17  1  0.355  0.680  0.607  1.0
  O  O18  1  0.894  0.813  0.489  1.0
  O  O19  1  0.106  0.187  0.511  1.0
  O  O20  1  0.645  0.320  0.393  1.0
  O  O21  1  0.393  0.939  0.362  1.0
  O  O22  1  0.399  0.185  0.110  1.0
  O  O23  1  0.134  0.692  0.015  1.0
  O  O24  1  0.377  0.431  0.861  1.0
  O  O25  1  0.147  0.945  0.766  1.0
  O  O26  1  0.107  0.433  0.263  1.0
[/CIF]
.