Materials Data on As2Pb(XeF6)3 by Materials Project

doi:10.17188/1270017

Title: Materials Data on As2Pb(XeF6)3 by Materials Project

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Abstract

PbAs(XeF4)3AsF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four AsF6 clusters and one PbAs(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the PbAs(XeF4)3 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 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 bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-557799

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; As2Pb(XeF6)3; As-F-Pb-Xe

OSTI Identifier:: 1270017

DOI:: https://doi.org/10.17188/1270017

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                    The Materials Project. Materials Data on As2Pb(XeF6)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270017.

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                    The Materials Project. Materials Data on As2Pb(XeF6)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270017

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                    The Materials Project. 2020.  
"Materials Data on As2Pb(XeF6)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270017.  https://www.osti.gov/servlets/purl/1270017. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1270017,

  title        = {Materials Data on As2Pb(XeF6)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PbAs(XeF4)3AsF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four AsF6 clusters and one PbAs(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the PbAs(XeF4)3 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 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 2.51–2.65 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to one Pb and one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom.},

  doi          = {10.17188/1270017},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1270017

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