Materials Data on VH7N2O5 by Materials Project

Abstract

VO(O2)2NH3NH4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four VO(O2)2NH3 clusters. In each VO(O2)2NH3 cluster, V5+ is bonded in a 6-coordinate geometry to one N1- and five O2- atoms. The V–N bond length is 2.12 Å. There is one shorter (1.64 Å) and four longer (1.91 Å) V–O bond length. N1- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.