Materials Data on LiBH4 by Materials Project

doi:10.17188/1204621

Title: Materials Data on LiBH4 by Materials Project

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Abstract

LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.98–2.14 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 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 1-coordinate geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-30209

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; LiBH4; B-H-Li

OSTI Identifier:: 1204621

DOI:: https://doi.org/10.17188/1204621

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204621.

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204621

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                    The Materials Project. 2020.  
"Materials Data on LiBH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204621.  https://www.osti.gov/servlets/purl/1204621. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1204621,

  title        = {Materials Data on LiBH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.98–2.14 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 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 1-coordinate geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom.},

  doi          = {10.17188/1204621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204621

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