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Title: Materials Data on LiBH4 by Materials Project

Abstract

LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 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 two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644223
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBH4; B-H-Li
OSTI Identifier:
1280407
DOI:
10.17188/1280407

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiBH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280407.
Persson, Kristin, & Project, Materials. Materials Data on LiBH4 by Materials Project. United States. doi:10.17188/1280407.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiBH4 by Materials Project". United States. doi:10.17188/1280407. https://www.osti.gov/servlets/purl/1280407. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280407,
title = {Materials Data on LiBH4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 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 two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom.},
doi = {10.17188/1280407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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