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Title: Materials Data on LiBH4 by Materials Project

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.

Publication Date:
Other Number(s):
mp-675926
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:
1282887
DOI:
https://doi.org/10.17188/1282887

Citation Formats

The Materials Project. Materials Data on LiBH4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282887.
The Materials Project. Materials Data on LiBH4 by Materials Project. United States. doi:https://doi.org/10.17188/1282887
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
@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 = {2017},
month = {3}
}