Materials Data on Li3Ni2SnO6 by Materials Project
Li3Ni2SnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Li–O bond lengths are 2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.07 Å) and four longer (2.09 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ni+2.50+, and one Sn4+ atom to form a mixture of edge and corner-sharing OLi3Ni2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ni+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, one Ni+2.50+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3NiSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.