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Title: Materials Data on AlF3 by Materials Project

Abstract

AlF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–2.24 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Al–F bond distances ranging from 1.73–1.88 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-635425
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; AlF3; Al-F
OSTI Identifier:
1279542
DOI:
10.17188/1279542

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279542.
Persson, Kristin, & Project, Materials. Materials Data on AlF3 by Materials Project. United States. doi:10.17188/1279542.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlF3 by Materials Project". United States. doi:10.17188/1279542. https://www.osti.gov/servlets/purl/1279542. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1279542,
title = {Materials Data on AlF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.78–2.24 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Al–F bond distances ranging from 1.73–1.88 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Al3+ atoms.},
doi = {10.17188/1279542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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