Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO3F3 octahedra, and edges with six equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.03–2.13 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent VO5F octahedra, edges with three equivalent VO5F octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are one shorter (2.16 Å) and two longer (2.17 Å) Li–F bond lengths. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three equivalent LiO3F3 octahedra, corners with three equivalent VO5F octahedra, edges with three equivalent VO5F octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of V–O bond distances ranging from 1.94–2.19 Å. The V–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent V3+ atoms to form OLi2V4 octahedra that share corners with six equivalent OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with six equivalent FLi5V octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with three equivalent OLi2V4 octahedra, corners with three equivalent FLi5V octahedra, edges with five equivalent FLi5V octahedra, and edges with seven OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. F1- is bonded to five Li1+ and one V3+ atom to form FLi5V octahedra that share corners with six OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.