Materials Data on AsXe2F9 by Materials Project

doi:10.17188/1758122

Title: Materials Data on AsXe2F9 by Materials Project

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Abstract

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five 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 third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second Fmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1182721

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; AsXe2F9; As-F-Xe

OSTI Identifier:: 1758122

DOI:: https://doi.org/10.17188/1758122

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                    The Materials Project. Materials Data on AsXe2F9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758122.

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                    The Materials Project. Materials Data on AsXe2F9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758122

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                    The Materials Project. 2020.  
"Materials Data on AsXe2F9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758122.  https://www.osti.gov/servlets/purl/1758122. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758122,

  title        = {Materials Data on AsXe2F9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five 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 third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two 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 bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, 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 (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three 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 bent 150 degrees geometry to two Xe atoms.},

  doi          = {10.17188/1758122},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758122

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