Materials Data on Li2VH2OF5 by Materials Project

Abstract

Li2VH2OF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. V3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 2.00 Å. There are a spread of V–F bond distances ranging from 1.88–2.01 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.