Materials Data on Y(BH4)3 by Materials Project

doi:10.17188/1272970

Title: Materials Data on Y(BH4)3 by Materials Project

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Abstract

Y(BH4)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Y3+ is bonded in a distorted q6 geometry to twelve H+0.50+ atoms. There are a spread of Y–H bond distances ranging from 2.28–2.35 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-571369

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-H-Y; Y(BH4)3; crystal structure

OSTI Identifier:: 1272970

DOI:: https://doi.org/10.17188/1272970

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                    Materials Data on Y(BH4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272970.

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                    Materials Data on Y(BH4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272970

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                    2020.  
"Materials Data on Y(BH4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272970.  https://www.osti.gov/servlets/purl/1272970. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1272970,

  title        = {Materials Data on Y(BH4)3 by Materials Project},

  
  abstractNote = {Y(BH4)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Y3+ is bonded in a distorted q6 geometry to twelve H+0.50+ atoms. There are a spread of Y–H bond distances ranging from 2.28–2.35 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.},

  doi          = {10.17188/1272970},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1272970

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