U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3ScF6 by Materials Project
Abstract
Na3ScF6 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 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.82 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Na–F bond distances ranging from 2.26–2.38 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form distorted corner-sharing FNa3Sc tetrahedra.
- Publication Date:
- Other Number(s):
- mp-4185
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Na-Sc; Na3ScF6; crystal structure
- OSTI Identifier:
- 1207939
- DOI:
- https://doi.org/10.17188/1207939
Citation Formats
Materials Data on Na3ScF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207939.
Materials Data on Na3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1207939
2020.
"Materials Data on Na3ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1207939. https://www.osti.gov/servlets/purl/1207939. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1207939,
title = {Materials Data on Na3ScF6 by Materials Project},
abstractNote = {Na3ScF6 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 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.82 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Na–F bond distances ranging from 2.26–2.38 Å. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sc–F bond distances ranging from 2.03–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Sc3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Sc3+ atom to form distorted corner-sharing FNa3Sc tetrahedra.},
doi = {10.17188/1207939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}