The compound described by Li3(NiO2)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 9-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 9-14°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-8°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(4)Li3Ni2 square pyramids, and edges with four equivalent O(2)LiNi4 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(3), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiNi4 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with two equivalent O(4)Li3Ni2 square pyramids, corners with five equivalent O(2)LiNi4 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(4)Li3Ni2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with two equivalent O(4)Li3Ni2 square pyramids, corners with two equivalent O(2)LiNi4 square pyramids, corners with five equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni2 square pyramids, and edges with two equivalent O(2)LiNi4 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(2), and one Ni(4) atom to form OLi3Ni2 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with two equivalent O(2)LiNi4 square pyramids, corners with five equivalent O(4)Li3Ni2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(2)LiNi4 square pyramids. is represented by the CIF file [CIF]
data_Li3(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.674
_cell_length_c   5.718
_cell_angle_alpha   118.232
_cell_angle_beta   118.309
_cell_angle_gamma   91.461
_symmetry_Int_Tables_number   1
_cell_volume   133.014
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.765  0.284  0.048  1.0
  O  O8  1  0.757  0.725  0.508  1.0
  O  O9  1  0.287  0.289  0.056  1.0
  O  O10  1  0.258  0.722  0.499  1.0
  O  O11  1  0.742  0.278  0.501  1.0
  O  O12  1  0.713  0.711  0.944  1.0
  O  O13  1  0.243  0.275  0.492  1.0
  O  O14  1  0.235  0.716  0.952  1.0
[/CIF]
.
The compound described by Li3(NiO2)4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 9-14°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 9-14°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Ni(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-8°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-14°. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 4-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), one Ni(3), and one Ni(4) atom to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with four equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(4)Li3Ni2 square pyramids, and edges with four equivalent O(2)LiNi4 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(3), one Ni(1), one Ni(2), one Ni(3), and one Ni(4) atom to form OLiNi4 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with two equivalent O(4)Li3Ni2 square pyramids, corners with five equivalent O(2)LiNi4 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(4)Li3Ni2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Ni(3) atom to form OLi2Ni3 square pyramids that share corners with two equivalent O(4)Li3Ni2 square pyramids, corners with two equivalent O(2)LiNi4 square pyramids, corners with five equivalent O(3)Li2Ni3 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(4)Li3Ni2 square pyramids, and edges with two equivalent O(2)LiNi4 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ni(2), and one Ni(4) atom to form OLi3Ni2 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with two equivalent O(2)LiNi4 square pyramids, corners with five equivalent O(4)Li3Ni2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with two equivalent O(2)LiNi4 square pyramids. is represented by the CIF file [CIF]
data_Li3(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.674
_cell_length_c   5.718
_cell_angle_alpha   118.232
_cell_angle_beta   118.309
_cell_angle_gamma   91.461
_symmetry_Int_Tables_number   1
_cell_volume   133.014
_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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.765  0.284  0.048  1.0
  O  O8  1  0.757  0.725  0.508  1.0
  O  O9  1  0.287  0.289  0.056  1.0
  O  O10  1  0.258  0.722  0.499  1.0
  O  O11  1  0.742  0.278  0.501  1.0
  O  O12  1  0.713  0.711  0.944  1.0
  O  O13  1  0.243  0.275  0.492  1.0
  O  O14  1  0.235  0.716  0.952  1.0
[/CIF]
.