U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3AlF6 by Materials Project
Abstract
Na3AlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.90 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are two shorter (2.26 Å) and four longer (2.32 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There is two shorter (1.83 Å) and four longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-3416
- 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; Na3AlF6; Al-F-Na
- OSTI Identifier:
- 1206733
- DOI:
- https://doi.org/10.17188/1206733
Citation Formats
The Materials Project. Materials Data on Na3AlF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206733.
The Materials Project. Materials Data on Na3AlF6 by Materials Project. United States. doi:https://doi.org/10.17188/1206733
The Materials Project. 2020.
"Materials Data on Na3AlF6 by Materials Project". United States. doi:https://doi.org/10.17188/1206733. https://www.osti.gov/servlets/purl/1206733. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1206733,
title = {Materials Data on Na3AlF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3AlF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.90 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are two shorter (2.26 Å) and four longer (2.32 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There is two shorter (1.83 Å) and four longer (1.84 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.},
doi = {10.17188/1206733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}