Materials Data on BC10XeF17 by Materials Project

Abstract

XeC3F2B(CF3)4(CF)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve fluoromethane molecules, four B(CF3)4 clusters, and four XeC3F2 clusters. In each B(CF3)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. All B–C bond lengths are 1.65 Å. There are four inequivalent C sites. In the first C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. All C–F bond lengths are 1.38 Å. In the second C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the third C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There is two shorter (1.37 Å) and one longer (1.41 Å) C–F bond length. In the fourth C site, C is bonded to one B and three F atoms to form corner-sharing CBF3 tetrahedra. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C 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 C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom. In the ninth F site, F is bonded in a single-bond geometry to one C atom. In the tenth F site, F is bonded in a single-bond geometry to one C atom. In the eleventh F site, F is bonded in a single-bond geometry to one C atom. In each XeC3F2 cluster, Xe is bonded in a single-bond geometry to one C atom. The Xe–C bond length is 2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a single-bond geometry to one C and one F atom. The C–C bond length is 1.39 Å. The C–F bond length is 1.34 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 1.39 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.34 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom.