U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3ScF6 by Materials Project
Abstract
Na3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Na–F bond lengths are 2.98 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.20 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Sc3+ atom.
- Publication Date:
- Other Number(s):
- mp-1113433
- 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:
- 1734081
- DOI:
- https://doi.org/10.17188/1734081
Citation Formats
Materials Data on Na3ScF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734081.
Materials Data on Na3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1734081
2020.
"Materials Data on Na3ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1734081. https://www.osti.gov/servlets/purl/1734081. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1734081,
title = {Materials Data on Na3ScF6 by Materials Project},
abstractNote = {Na3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Na–F bond lengths are 2.98 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.20 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Sc3+ atom.},
doi = {10.17188/1734081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}