Materials Data on P3BrCl14 by Materials Project

Abstract

PCl6P2BrCl8 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two PCl6 clusters and one P2BrCl8 framework. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.16 Å) and four longer (2.17 Å) P–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2BrCl8 framework, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. Br1- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Br–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Br1- atom.