Materials Data on BC6XeF11 by Materials Project

Abstract

XeC3F4BF4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four BF4 clusters, and four XeC3F4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.40–1.45 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In each XeC3F4 cluster, Xe is bonded in a distorted linear geometry to one C and two F atoms. The Xe–C bond length is 2.13 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Xe–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to one Xe and two C atoms. The C–C bond length is 1.40 Å. In the third C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.33 Å. There are four 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 C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.