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Title: Materials Data on LiBH7N by Materials Project

Abstract

Li(NH3)BH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Li(NH3)BH4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and four H+0.71+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.03–2.11 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H+0.71+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom.

Publication Date:
Other Number(s):
mp-1203555
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; LiBH7N; B-H-Li-N
OSTI Identifier:
1676715
DOI:
https://doi.org/10.17188/1676715

Citation Formats

The Materials Project. Materials Data on LiBH7N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676715.
The Materials Project. Materials Data on LiBH7N by Materials Project. United States. doi:https://doi.org/10.17188/1676715
The Materials Project. 2020. "Materials Data on LiBH7N by Materials Project". United States. doi:https://doi.org/10.17188/1676715. https://www.osti.gov/servlets/purl/1676715. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676715,
title = {Materials Data on LiBH7N by Materials Project},
author = {The Materials Project},
abstractNote = {Li(NH3)BH4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Li(NH3)BH4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and four H+0.71+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.03–2.11 Å. B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H+0.71+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to one Li1+ and one B3- atom.},
doi = {10.17188/1676715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}