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Title: Materials Data on AlH4NF4 by Materials Project

Abstract

NH4AlF4 crystallizes in the tetragonal P4_2/mbc space group. The structure is two-dimensional and consists of four ammonium molecules and two AlF4 sheets oriented in the (0, 0, 1) direction. In each AlF4 sheet, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is two shorter (1.81 Å) and four longer (1.84 Å) Al–F bond length. There are two 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 bent 150 degrees geometry to two equivalent Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696815
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; AlH4NF4; Al-F-H-N
OSTI Identifier:
1285053
DOI:
10.17188/1285053

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlH4NF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285053.
Persson, Kristin, & Project, Materials. Materials Data on AlH4NF4 by Materials Project. United States. doi:10.17188/1285053.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlH4NF4 by Materials Project". United States. doi:10.17188/1285053. https://www.osti.gov/servlets/purl/1285053. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285053,
title = {Materials Data on AlH4NF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH4AlF4 crystallizes in the tetragonal P4_2/mbc space group. The structure is two-dimensional and consists of four ammonium molecules and two AlF4 sheets oriented in the (0, 0, 1) direction. In each AlF4 sheet, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is two shorter (1.81 Å) and four longer (1.84 Å) Al–F bond length. There are two 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 bent 150 degrees geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1285053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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