Materials Data on LiBH4 by Materials Project

doi:10.17188/1282887

Title: Materials Data on LiBH4 by Materials Project

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Abstract

LiBH4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two LiBH4 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 12-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.08–2.12 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: Sun Mar 05 00:00:00 EST 2017

Other Number(s):: mp-675926

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:: 1282887

DOI:: https://doi.org/10.17188/1282887

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1282887.

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282887

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                    The Materials Project. 2017.  
"Materials Data on LiBH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282887.  https://www.osti.gov/servlets/purl/1282887. Pub date:Sun Mar 05 00:00:00 EST 2017

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@article{osti_1282887,

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

  author       = {The Materials Project},

  abstractNote = {LiBH4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two LiBH4 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 12-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.08–2.12 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.},

  doi          = {10.17188/1282887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Mar 05 00:00:00 EST 2017},

  month        = {Sun Mar 05 00:00:00 EST 2017}

}

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DOI: https://doi.org/10.17188/1282887

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