Materials Data on AsPHBr3OF6 by Materials Project

Abstract

AsPHOBr3F6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AsPHOBr3F6 clusters. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.84 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The P–O bond length is 1.55 Å. All P–Br bond lengths are 2.15 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one P5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom.