Materials Data on Li3VF5 by Materials Project

Abstract

Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.65 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. V2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.05–2.69 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the second F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent V2+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one V2+ atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra.