Materials Data on PNO3 by Materials Project

Abstract

PO3N crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitroxyl molecules, and four P2O5 clusters. In each P2O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.73 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.