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Title: Materials Data on AlF3 by Materials Project

Abstract

AlF3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.81 Å) and two longer (1.82 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent 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 linear geometry to two equivalent Al3+ atoms.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1268586
Report Number(s):
mp-555026
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; AlF3; Al-F

Citation Formats

The Materials Project. Materials Data on AlF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268586.
The Materials Project. Materials Data on AlF3 by Materials Project. United States. https://doi.org/10.17188/1268586
The Materials Project. 2020. "Materials Data on AlF3 by Materials Project". United States. https://doi.org/10.17188/1268586. https://www.osti.gov/servlets/purl/1268586.
@article{osti_1268586,
title = {Materials Data on AlF3 by Materials Project},
author = {The Materials Project},
abstractNote = {AlF3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is four shorter (1.81 Å) and two longer (1.82 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent 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 linear geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1268586},
url = {https://www.osti.gov/biblio/1268586}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}