U.S. Department of EnergyOffice of Scientific and Technical Information
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:
- Publication Date:
- Other Number(s):
- mp-635425
- 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; AlF3; Al-F
- OSTI Identifier:
- 1279542
- DOI:
- https://doi.org/10.17188/1279542
Citation Formats
The Materials Project. Materials Data on AlF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279542.
The Materials Project. Materials Data on AlF3 by Materials Project. United States. doi:https://doi.org/10.17188/1279542
The Materials Project. 2020.
"Materials Data on AlF3 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}