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Title: Materials Data on LiBH2 by Materials Project

Abstract

LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.

Publication Date:
Other Number(s):
mp-568523
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; LiBH2; B-H-Li
OSTI Identifier:
1274476
DOI:
10.17188/1274476

Citation Formats

The Materials Project. Materials Data on LiBH2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274476.
The Materials Project. Materials Data on LiBH2 by Materials Project. United States. doi:10.17188/1274476.
The Materials Project. 2020. "Materials Data on LiBH2 by Materials Project". United States. doi:10.17188/1274476. https://www.osti.gov/servlets/purl/1274476. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1274476,
title = {Materials Data on LiBH2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBH2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two LiBH2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 1-coordinate geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.99 Å) Li–H bond length. B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.23–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded to one Li1+ and three equivalent B3- atoms to form a mixture of distorted corner and edge-sharing HLiB3 trigonal pyramids.},
doi = {10.17188/1274476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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