Materials Data on BaSb2Xe5F22 by Materials Project

doi:10.17188/1269407

Title: Materials Data on BaSb2Xe5F22 by Materials Project

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Abstract

BaSb2(XeF5)4XeF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two XeF2 clusters and one BaSb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaSb2(XeF5)4 framework, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.79–3.08 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.92more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-556539

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; BaSb2Xe5F22; Ba-F-Sb-Xe

OSTI Identifier:: 1269407

DOI:: https://doi.org/10.17188/1269407

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                    The Materials Project. Materials Data on BaSb2Xe5F22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269407.

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                    The Materials Project. Materials Data on BaSb2Xe5F22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269407

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                    The Materials Project. 2020.  
"Materials Data on BaSb2Xe5F22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269407.  https://www.osti.gov/servlets/purl/1269407. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1269407,

  title        = {Materials Data on BaSb2Xe5F22 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSb2(XeF5)4XeF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two XeF2 clusters and one BaSb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaSb2(XeF5)4 framework, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.79–3.08 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Ba and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom.},

  doi          = {10.17188/1269407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269407

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