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Title: Materials Data on AlH15Br3N5 by Materials Project

Abstract

AlN5H15Br(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four AlN5H15Br clusters. In each AlN5H15Br cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Br1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.05 Å. The Al–Br bond length is 2.49 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In themore » first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1199829
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; AlH15Br3N5; Al-Br-H-N
OSTI Identifier:
1728976
DOI:
https://doi.org/10.17188/1728976

Citation Formats

The Materials Project. Materials Data on AlH15Br3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728976.
The Materials Project. Materials Data on AlH15Br3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1728976
The Materials Project. 2020. "Materials Data on AlH15Br3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1728976. https://www.osti.gov/servlets/purl/1728976. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728976,
title = {Materials Data on AlH15Br3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {AlN5H15Br(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four AlN5H15Br clusters. In each AlN5H15Br cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Br1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.05 Å. The Al–Br bond length is 2.49 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1728976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}