LiNbNiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. 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(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbNi2 trigonal pyramids.
LiNbNiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Both Li(1)-O(1) bond lengths are 2.05 Å. Both Li(1)-O(2) bond lengths are 2.03 Å. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Nb(1)-O(2) bond lengths are 1.98 Å. All Nb(1)-O(1) bond lengths are 2.05 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 Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.18 Å. All Ni(1)-O(2) bond lengths are 2.08 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), one Nb(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbNi2 trigonal pyramids.