Materials Data on LiCo2NiO6 by Materials Project
LiCo2NiO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co+3.50+, and two equivalent Ni4+ atoms to form a mixture of corner and edge-sharing OLi2CoNi2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co+3.50+ and one Ni4+ atom.