DOI: 10.17188/1270767
title: Materials Data on P6Pb3Xe11F58 by Materials Project

description: XeF2Pb3P6(Xe5F28)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two XeF2 clusters and one Pb3P6(Xe5F28)2 sheet oriented in the (0, 0, 1) direction. 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 Pb3P6(Xe5F28)2 sheet, there are three 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 (2.10 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 2.08 Å. In the third 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. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.79 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Pb–F bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. There are nineteen 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 distorted single-bond geometry to one Xe and one Pb atom. In the third F site, F is bonded in a linear geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom. In the sixteenth F site, F is bonded in a single-bond geometry to one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a single-bond geometry to one P atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom.