Materials Data on AsSXe2(OF3)3 by Materials Project

Abstract

Xe2S(OF)3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2S(OF)3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2S(OF)3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.31 Å. The Xe–F bond length is 2.01 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.29 Å. The Xe–F bond length is 2.02 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of S–O bond distances ranging from 1.42–1.50 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.