U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCaAlF6 by Materials Project
Abstract
NaCaAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with six equivalent CaF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Na–F bond distances ranging from 2.22–2.36 Å. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with four equivalent AlF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ca–F bond distances ranging from 2.28–2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17944
- 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; NaCaAlF6; Al-Ca-F-Na
- OSTI Identifier:
- 1192789
- DOI:
- https://doi.org/10.17188/1192789
Citation Formats
The Materials Project. Materials Data on NaCaAlF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192789.
The Materials Project. Materials Data on NaCaAlF6 by Materials Project. United States. doi:https://doi.org/10.17188/1192789
The Materials Project. 2020.
"Materials Data on NaCaAlF6 by Materials Project". United States. doi:https://doi.org/10.17188/1192789. https://www.osti.gov/servlets/purl/1192789. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192789,
title = {Materials Data on NaCaAlF6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCaAlF6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with six equivalent CaF6 octahedra, and edges with two equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Na–F bond distances ranging from 2.22–2.36 Å. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with four equivalent AlF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ca–F bond distances ranging from 2.28–2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one Al3+ atom.},
doi = {10.17188/1192789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}