Materials Data on BaRu2Xe5F22 by Materials Project

doi:10.17188/1676197

Title: Materials Data on BaRu2Xe5F22 by Materials Project

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Abstract

BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(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 BaRu2(XeF5)4 framework, there are two 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 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1194442

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; BaRu2Xe5F22; Ba-F-Ru-Xe

OSTI Identifier:: 1676197

DOI:: https://doi.org/10.17188/1676197

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                    The Materials Project. Materials Data on BaRu2Xe5F22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676197.

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                    The Materials Project. Materials Data on BaRu2Xe5F22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676197

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                    The Materials Project. 2020.  
"Materials Data on BaRu2Xe5F22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676197.  https://www.osti.gov/servlets/purl/1676197. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676197,

  title        = {Materials Data on BaRu2Xe5F22 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(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 BaRu2(XeF5)4 framework, there are two 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 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom.},

  doi          = {10.17188/1676197},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676197

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