Materials Data on P2Pb(XeF6)3 by Materials Project

Abstract

PbP(XeF4)3PF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four PF6 clusters and one PbP(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is four shorter (1.63 Å) and two longer (1.67 Å) P–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the PbP(XeF4)3 sheet, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.66 Å. P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.72 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. The F–Xe bond length is 2.08 Å. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom.