Materials Data on AsXe2BrOF12 by Materials Project

doi:10.17188/1728939

Title: Materials Data on AsXe2BrOF12 by Materials Project

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Abstract

Xe2OBrF6AsF6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2OBrF6 clusters. 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 1.76–1.81 Å. There are six 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 the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2OBrF6 cluster, 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 (2.05 Å) and one longer (2.15 Å) Xe–F bond lengths. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199259

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; AsXe2BrOF12; As-Br-F-O-Xe

OSTI Identifier:: 1728939

DOI:: https://doi.org/10.17188/1728939

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                    The Materials Project. Materials Data on AsXe2BrOF12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728939.

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                    The Materials Project. Materials Data on AsXe2BrOF12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728939

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                    The Materials Project. 2019.  
"Materials Data on AsXe2BrOF12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728939.  https://www.osti.gov/servlets/purl/1728939. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1728939,

  title        = {Materials Data on AsXe2BrOF12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Xe2OBrF6AsF6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2OBrF6 clusters. 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 1.76–1.81 Å. There are six 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 the sixth F site, F is bonded in a single-bond geometry to one As atom. In each Xe2OBrF6 cluster, 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 (2.05 Å) and one longer (2.15 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 (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.59 Å. Br is bonded in a distorted square pyramidal geometry to one O and four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.32 Å. There are six 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 Br atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Br atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Br 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 single-bond geometry to one Br atom.},

  doi          = {10.17188/1728939},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728939

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