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Title: Materials Data on AlH12(NO5)3 by Materials Project

Abstract

AlH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699485
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; AlH12(NO5)3; Al-H-N-O
OSTI Identifier:
1285519
DOI:
10.17188/1285519

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlH12(NO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285519.
Persson, Kristin, & Project, Materials. Materials Data on AlH12(NO5)3 by Materials Project. United States. doi:10.17188/1285519.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlH12(NO5)3 by Materials Project". United States. doi:10.17188/1285519. https://www.osti.gov/servlets/purl/1285519. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285519,
title = {Materials Data on AlH12(NO5)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom.},
doi = {10.17188/1285519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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