Materials Data on NaBH4 by Materials Project

doi:10.17188/1740253

Title: Materials Data on NaBH4 by Materials Project

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Abstract

NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Na–H bond lengths. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1101862

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; NaBH4; B-H-Na

OSTI Identifier:: 1740253

DOI:: https://doi.org/10.17188/1740253

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                    The Materials Project. Materials Data on NaBH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740253.

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                    The Materials Project. Materials Data on NaBH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740253

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                    The Materials Project. 2020.  
"Materials Data on NaBH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740253.  https://www.osti.gov/servlets/purl/1740253. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740253,

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

  author       = {The Materials Project},

  abstractNote = {NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Na–H bond lengths. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom.},

  doi          = {10.17188/1740253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740253

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Materials Data on NaBH4 by Materials Project

Dataset The Materials Project

NaBH4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.46–2.59 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.
Materials Data on NaBH4 by Materials Project

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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 geometrymore »« less
Materials Data on NaBH4 by Materials Project

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NaBH4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Na–H bond lengths are 2.53 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom.
Materials Data on NaBH4 by Materials Project

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NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaBH4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.19–2.57 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the secondmore »« less
Materials Data on NaBH4 by Materials Project

Dataset The Materials Project

NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.39–2.67 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 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 single-bond geometry to three equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry tomore »« less

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