Materials Data on AsXe2O4F9 by Materials Project

doi:10.17188/1281854

Title: Materials Data on AsXe2O4F9 by Materials Project

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Abstract

Xe2O4F3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2O4F3 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 1.74–1.80 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 Xe2O4F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a distorted see-saw-like geometry to two O and two F atoms. Both Xe–O bond lengths are 1.85 Å. There are one shorter (2.03 Å) and one longer (2.31 Å) Xe–Fmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-672342

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; AsXe2O4F9; As-F-O-Xe

OSTI Identifier:: 1281854

DOI:: https://doi.org/10.17188/1281854

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                    The Materials Project. Materials Data on AsXe2O4F9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281854.

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                    The Materials Project. Materials Data on AsXe2O4F9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281854

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                    The Materials Project. 2020.  
"Materials Data on AsXe2O4F9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281854.  https://www.osti.gov/servlets/purl/1281854. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281854,

  title        = {Materials Data on AsXe2O4F9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Xe2O4F3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2O4F3 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 1.74–1.80 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 Xe2O4F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a distorted see-saw-like geometry to two O and two F atoms. Both Xe–O bond lengths are 1.85 Å. There are one shorter (2.03 Å) and one longer (2.31 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a distorted see-saw-like geometry to two O and two F atoms. Both Xe–O bond lengths are 1.85 Å. There are one shorter (2.04 Å) and one longer (2.28 Å) Xe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a single-bond geometry to one Xe atom. In the fourth O site, O is bonded in a single-bond geometry to one Xe atom. 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 linear geometry to two Xe atoms.},

  doi          = {10.17188/1281854},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281854

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