LiNi2O4 crystallizes in the orthorhombic Imma 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 Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms.
LiNi2O4 crystallizes in the orthorhombic Imma 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 Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Li(1)-O(2) bond lengths are 2.06 Å. All Li(1)-O(1) bond lengths are 2.09 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. Both Ni(1)-O(1) bond lengths are 1.87 Å. All Ni(1)-O(2) bond lengths are 1.88 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Ni(2)-O(2) bond lengths are 2.06 Å. All Ni(2)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms.