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Title: Materials Data on AlB3(H5N)6 by Materials Project

Abstract

(BH4)3Al(NH3)6 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight Al(NH3)6 clusters and twenty-four BH4 clusters. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Al–N bond distances ranging from 2.05–2.07 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the sixth N3- site,more » N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H+0.80+ site, H+0.80+ 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+0.80+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205240
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; AlB3(H5N)6; Al-B-H-N
OSTI Identifier:
1747860
DOI:
https://doi.org/10.17188/1747860

Citation Formats

The Materials Project. Materials Data on AlB3(H5N)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1747860.
The Materials Project. Materials Data on AlB3(H5N)6 by Materials Project. United States. doi:https://doi.org/10.17188/1747860
The Materials Project. 2019. "Materials Data on AlB3(H5N)6 by Materials Project". United States. doi:https://doi.org/10.17188/1747860. https://www.osti.gov/servlets/purl/1747860. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1747860,
title = {Materials Data on AlB3(H5N)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(BH4)3Al(NH3)6 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight Al(NH3)6 clusters and twenty-four BH4 clusters. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Al–N bond distances ranging from 2.05–2.07 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded to one Al3+ and three H+0.80+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.80+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H+0.80+ site, H+0.80+ 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+0.80+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. There are four inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B3- atom.},
doi = {10.17188/1747860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}