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Title: Materials Data on Li2AlB5(H19N3)2 by Materials Project

Abstract

Li2(BH4)3(BH4)2Al(NH3)6 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Al(NH3)6 clusters; four BH4 clusters; and two Li2(BH4)3 sheets oriented in the (0, 0, 1) direction. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Al–N bond lengths are 2.04 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.74+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In each Li2(BH4)3 sheet, Li1+ is bonded inmore » a 6-coordinate geometry to six H+0.74+ atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Li–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one Li1+ and one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a water-like geometry to one Li1+ and one B3- atom.« less

Publication Date:
Other Number(s):
mp-1199564
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; Li2AlB5(H19N3)2; Al-B-H-Li-N
OSTI Identifier:
1729059
DOI:
https://doi.org/10.17188/1729059

Citation Formats

The Materials Project. Materials Data on Li2AlB5(H19N3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729059.
The Materials Project. Materials Data on Li2AlB5(H19N3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729059
The Materials Project. 2020. "Materials Data on Li2AlB5(H19N3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729059. https://www.osti.gov/servlets/purl/1729059. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1729059,
title = {Materials Data on Li2AlB5(H19N3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2(BH4)3(BH4)2Al(NH3)6 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Al(NH3)6 clusters; four BH4 clusters; and two Li2(BH4)3 sheets oriented in the (0, 0, 1) direction. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Al–N bond lengths are 2.04 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.74+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In each Li2(BH4)3 sheet, Li1+ is bonded in a 6-coordinate geometry to six H+0.74+ atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Li–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one Li1+ and one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a water-like geometry to one Li1+ and one B3- atom.},
doi = {10.17188/1729059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}