DOI: 10.17188/1295242
title: Materials Data on Li3VO3F by Materials Project

description: Li3VO3F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. There are one shorter (2.00 Å) and one longer (2.29 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO4F2 octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. The Li–F bond length is 2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two LiO4F2 octahedra, corners with four equivalent VO5F octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Li–F bond lengths. V4+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO4F2 octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of V–O bond distances ranging from 1.80–2.01 Å. The V–F bond length is 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V4+ atoms to form OLi4V2 octahedra that share corners with two OLi5V octahedra, corners with four equivalent FLi5V octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to five Li1+ and one V4+ atom to form OLi5V octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent V4+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. F1- is bonded to five Li1+ and one V4+ atom to form FLi5V octahedra that share corners with six OLi4V2 octahedra, edges with two equivalent FLi5V octahedra, and edges with ten OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.