Materials Data on AsCl2F3 by Materials Project

Abstract

AsCl4AsF6 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two AsCl4 clusters and two AsF6 clusters. In each AsCl4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All As–Cl bond lengths are 2.10 Å. Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three 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.