U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3NbF6 by Materials Project
Abstract
Na3NbF6 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 NbF6 octahedra. All Na–F bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NbF6 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. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 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 Nb–F bond lengths are 2.09 Å. F1- is bonded in a linear geometry to five Na1+ and one Nb3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1111888
- 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; Na3NbF6; F-Na-Nb
- OSTI Identifier:
- 1674820
- DOI:
- https://doi.org/10.17188/1674820
Citation Formats
The Materials Project. Materials Data on Na3NbF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674820.
The Materials Project. Materials Data on Na3NbF6 by Materials Project. United States. doi:https://doi.org/10.17188/1674820
The Materials Project. 2020.
"Materials Data on Na3NbF6 by Materials Project". United States. doi:https://doi.org/10.17188/1674820. https://www.osti.gov/servlets/purl/1674820. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674820,
title = {Materials Data on Na3NbF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3NbF6 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 NbF6 octahedra. All Na–F bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NbF6 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. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 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 Nb–F bond lengths are 2.09 Å. F1- is bonded in a linear geometry to five Na1+ and one Nb3+ atom.},
doi = {10.17188/1674820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}