DOI: 10.17188/1307401
title: Materials Data on Li5V2Ni3O10 by Materials Project

description: Li5V2Ni3O10 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with three equivalent NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with four NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent VO6 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 2.05–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three equivalent VO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2VNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to two equivalent Li1+, one V+4.50+, and three Ni2+ atoms to form a mixture of edge and corner-sharing OLi2VNi3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one V+4.50+, and two Ni2+ atoms to form a mixture of edge and corner-sharing OLi3VNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to four Li1+, one V+4.50+, and one Ni2+ atom to form a mixture of edge and corner-sharing OLi4VNi octahedra. The corner-sharing octahedra tilt angles range from 0–9°.