Materials Data on NaBH4 by Materials Project

doi:10.17188/1200239

Title: Materials Data on NaBH4 by Materials Project

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Abstract

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.43–2.58 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.24 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-24810

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-Na; NaBH4; crystal structure

OSTI Identifier:: 1200239

DOI:: https://doi.org/10.17188/1200239

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                    Materials Data on NaBH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200239.

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                    Materials Data on NaBH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200239

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                    2020.  
"Materials Data on NaBH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200239.  https://www.osti.gov/servlets/purl/1200239. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1200239,

  title        = {Materials Data on NaBH4 by Materials Project},

  
  abstractNote = {NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.43–2.58 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.24 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.},

  doi          = {10.17188/1200239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200239

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