Materials Data on PH3NF5 by Materials Project

Abstract

PNH3F5 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNH3F5 clusters. P5+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The P–N bond length is 1.87 Å. There are a spread of P–F bond distances ranging from 1.61–1.64 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. 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 five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.