Materials Data on Ba(BH)12 by Materials Project

doi:10.17188/1741686

Title: Materials Data on Ba(BH)12 by Materials Project

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Abstract

BaB12H12 is Magnesium structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two BaB12H12 clusters. Ba2+ is bonded in a distorted cuboctahedral geometry to twelve H+0.83+ atoms. There are a spread of Ba–H bond distances ranging from 2.77–3.02 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the fourth B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1203559

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; Ba(BH)12; B-Ba-H

OSTI Identifier:: 1741686

DOI:: https://doi.org/10.17188/1741686

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                    The Materials Project. Materials Data on Ba(BH)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741686.

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                    The Materials Project. Materials Data on Ba(BH)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741686

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                    The Materials Project. 2020.  
"Materials Data on Ba(BH)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741686.  https://www.osti.gov/servlets/purl/1741686. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741686,

  title        = {Materials Data on Ba(BH)12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaB12H12 is Magnesium structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two BaB12H12 clusters. Ba2+ is bonded in a distorted cuboctahedral geometry to twelve H+0.83+ atoms. There are a spread of Ba–H bond distances ranging from 2.77–3.02 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the fourth B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. There are four inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one Ba2+ and one B1- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Ba2+ and one B1- atom.},

  doi          = {10.17188/1741686},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741686

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