Materials Data on HXeF7 by Materials Project

doi:10.17188/1277349

Title: Materials Data on HXeF7 by Materials Project

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Abstract

XeHF7 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen XeHF7 clusters. Xe is bonded in an octahedral geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.12 Å. H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.96 Å) and one longer (1.65 Å) H–F bond length. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one H atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-602659

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; HXeF7; F-H-Xe

OSTI Identifier:: 1277349

DOI:: https://doi.org/10.17188/1277349

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                    The Materials Project. Materials Data on HXeF7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277349.

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                    The Materials Project. Materials Data on HXeF7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277349

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                    The Materials Project. 2020.  
"Materials Data on HXeF7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277349.  https://www.osti.gov/servlets/purl/1277349. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1277349,

  title        = {Materials Data on HXeF7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeHF7 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen XeHF7 clusters. Xe is bonded in an octahedral geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.12 Å. H is bonded in a single-bond geometry to two F atoms. There is one shorter (0.96 Å) and one longer (1.65 Å) H–F bond length. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one H atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom.},

  doi          = {10.17188/1277349},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277349

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