Materials Data on Cs2VH2(OF2)2 by Materials Project

Abstract

Cs2VH2(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+, four equivalent O2-, and eight F1- atoms. Both Cs–H bond lengths are 3.33 Å. There are two shorter (3.28 Å) and two longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.18–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.93 Å. V4+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (2.31 Å) V–O bond length. There is two shorter (1.95 Å) and two longer (1.98 Å) V–F bond length. H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V4+ atom.