The compound described by Li4NbNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li3NbNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Ni(1) atoms to form OLi3NbNi2 octahedra that share corners with six equivalent O(2)Li3NbNi2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(2)Li3NbNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4NbNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   59.985
_cell_angle_beta   59.985
_cell_angle_gamma   59.985
_symmetry_Int_Tables_number   1
_cell_volume   148.987
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.262  0.262  0.262  1.0
  O  O9  1  0.760  0.241  0.760  1.0
  O  O10  1  0.760  0.760  0.241  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.241  0.760  0.760  1.0
  O  O13  1  0.240  0.759  0.240  1.0
  O  O14  1  0.240  0.240  0.759  1.0
  O  O15  1  0.759  0.240  0.240  1.0
[/CIF]
.
The compound described by Li4NbNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li3NbNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Nb(1), and two equivalent Ni(1) atoms to form OLi3NbNi2 octahedra that share corners with six equivalent O(2)Li3NbNi2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(2)Li3NbNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4NbNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   59.985
_cell_angle_beta   59.985
_cell_angle_gamma   59.985
_symmetry_Int_Tables_number   1
_cell_volume   148.987
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.262  0.262  0.262  1.0
  O  O9  1  0.760  0.241  0.760  1.0
  O  O10  1  0.760  0.760  0.241  1.0
  O  O11  1  0.738  0.738  0.738  1.0
  O  O12  1  0.241  0.760  0.760  1.0
  O  O13  1  0.240  0.759  0.240  1.0
  O  O14  1  0.240  0.240  0.759  1.0
  O  O15  1  0.759  0.240  0.240  1.0
[/CIF]
.