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Title: 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–Fmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-558403
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; P2Pb(XeF6)3; F-P-Pb-Xe
OSTI Identifier:
1270322
DOI:
https://doi.org/10.17188/1270322

Citation Formats

The Materials Project. Materials Data on P2Pb(XeF6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270322.
The Materials Project. Materials Data on P2Pb(XeF6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270322
The Materials Project. 2020. "Materials Data on P2Pb(XeF6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270322. https://www.osti.gov/servlets/purl/1270322. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270322,
title = {Materials Data on P2Pb(XeF6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1270322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}