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Title: Materials Data on LiBH4 by Materials Project

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:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on LiBH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204621.
The Materials Project. Materials Data on LiBH4 by Materials Project. United States. doi:https://doi.org/10.17188/1204621
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
@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 = {2020},
month = {7}
}