Materials Data on Li2VF5 by Materials Project

Abstract

Li2VF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent VF7 pentagonal bipyramids, an edgeedge with one VF7 pentagonal bipyramid, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. V3+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with three equivalent LiF5 trigonal bipyramids, edges with two equivalent VF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of V–F bond distances ranging from 1.89–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, and edges with five FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with four FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with two equivalent FLi3V tetrahedra, corners with six FLi2V2 trigonal pyramids, edges with two equivalent FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with eight FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with three FLi2V2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom.