Materials Data on VH11N3Cl5 by Materials Project

Abstract

VNH3Cl5(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four VNH3Cl5 clusters. In each VNH3Cl5 cluster, V3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The V–N bond length is 2.13 Å. There are a spread of V–Cl bond distances ranging from 2.37–2.42 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one V3+ and three H1+ atoms. There is two shorter (1.02 Å) and one 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 N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.