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Title: Materials Data on AlH15(NF)6 by Materials Project

Abstract

AlNH3F6(NH2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight ammonia molecules, and four AlNH3F6 clusters. In each AlNH3F6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Al3+ and one H1+ atom.more » In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541900
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; AlH15(NF)6; Al-F-H-N
OSTI Identifier:
1266306
DOI:
https://doi.org/10.17188/1266306

Citation Formats

The Materials Project. Materials Data on AlH15(NF)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266306.
The Materials Project. Materials Data on AlH15(NF)6 by Materials Project. United States. doi:https://doi.org/10.17188/1266306
The Materials Project. 2020. "Materials Data on AlH15(NF)6 by Materials Project". United States. doi:https://doi.org/10.17188/1266306. https://www.osti.gov/servlets/purl/1266306. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1266306,
title = {Materials Data on AlH15(NF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {AlNH3F6(NH2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules, eight ammonia molecules, and four AlNH3F6 clusters. In each AlNH3F6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.87 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1266306},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}