U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3TaF8 by Materials Project
Abstract
Na3TaF8 is Esseneite-derived structured and crystallizes in the monoclinic C2/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 2.31–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.48 Å. Ta5+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ta–F bond distances ranging from 2.01–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing FNa3Ta tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing FNa3Ta tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-17245
- 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; Na3TaF8; F-Na-Ta
- OSTI Identifier:
- 1192413
- DOI:
- https://doi.org/10.17188/1192413
Citation Formats
The Materials Project. Materials Data on Na3TaF8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192413.
The Materials Project. Materials Data on Na3TaF8 by Materials Project. United States. doi:https://doi.org/10.17188/1192413
The Materials Project. 2020.
"Materials Data on Na3TaF8 by Materials Project". United States. doi:https://doi.org/10.17188/1192413. https://www.osti.gov/servlets/purl/1192413. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192413,
title = {Materials Data on Na3TaF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TaF8 is Esseneite-derived structured and crystallizes in the monoclinic C2/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 2.31–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.48 Å. Ta5+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ta–F bond distances ranging from 2.01–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing FNa3Ta tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing FNa3Ta tetrahedra.},
doi = {10.17188/1192413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}