skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiBH4 by Materials Project

Abstract

LiBH4 is Zircon-like structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.24 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two 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 two equivalent Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.

Publication Date:
Other Number(s):
mp-1095543
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:
1709437
DOI:
https://doi.org/10.17188/1709437

Citation Formats

The Materials Project. Materials Data on LiBH4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709437.
The Materials Project. Materials Data on LiBH4 by Materials Project. United States. doi:https://doi.org/10.17188/1709437
The Materials Project. 2020. "Materials Data on LiBH4 by Materials Project". United States. doi:https://doi.org/10.17188/1709437. https://www.osti.gov/servlets/purl/1709437. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1709437,
title = {Materials Data on LiBH4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBH4 is Zircon-like structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.24 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two 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 two equivalent Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.},
doi = {10.17188/1709437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}