LiNbNiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NbO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. 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 Nb(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Ni(1) atoms.
LiNbNiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Nb(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.22 Å. There are two shorter (2.10 Å) and two longer (2.19 Å) Li(1)-O(1) bond lengths. Nb(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NbO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Both Nb(1)-O(1) bond lengths are 1.87 Å. Both Nb(1)-O(2) bond lengths are 1.90 Å. 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 Nb(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.08 Å. There are two shorter (2.09 Å) and two longer (2.11 Å) Ni(1)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Ni(1) atoms.