LiNi2O4 crystallizes in the triclinic P-1 space group. Li(1) 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 Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(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 one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.
LiNi2O4 crystallizes in the triclinic P-1 space group. Li(1) 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 Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Li(1)-O(1) bond lengths are 2.15 Å. There are two shorter (2.09 Å) and two longer (2.15 Å) Li(1)-O(2) bond lengths. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Both Ni(1)-O(1) bond lengths are 1.96 Å. There are two shorter (1.88 Å) and two longer (2.09 Å) Ni(1)-O(2) bond lengths. 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 edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Both Ni(2)-O(2) bond lengths are 1.87 Å. There are two shorter (1.88 Å) and two longer (1.89 Å) Ni(2)-O(1) 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 one Li(1), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi2Ni3 square pyramids.