Materials Data on XeF6 by Materials Project

doi:10.17188/1280053

Title: Materials Data on XeF6 by Materials Project

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Abstract

XeF6 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.98–2.38 Å. In the second Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.97–2.39 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. There are twenty-four 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 tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-641661

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; XeF6; F-Xe

OSTI Identifier:: 1280053

DOI:: https://doi.org/10.17188/1280053

Citation Formats


                    The Materials Project. Materials Data on XeF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280053.

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                    The Materials Project. Materials Data on XeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280053

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                    The Materials Project. 2020.  
"Materials Data on XeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280053.  https://www.osti.gov/servlets/purl/1280053. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280053,

  title        = {Materials Data on XeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {XeF6 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.98–2.38 Å. In the second Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.97–2.39 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. There are twenty-four 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 Xe 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 bent 120 degrees geometry to two Xe atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Xe atom.},

  doi          = {10.17188/1280053},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280053

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