Materials Data on BaNb2Xe5F22 by Materials Project

Abstract

BaNb2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaNb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaNb2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–F bond distances ranging from 2.83–3.10 Å. Nb is bonded to six F atoms to form NbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Nb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Nb atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.