U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na7Zr6F31 by Materials Project
Abstract
Na7Zr6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.33–2.56 Å. In the second 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 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.48 Å) and three longer (2.52 Å) Na–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded to threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-33872
- 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; Na7Zr6F31; F-Na-Zr
- OSTI Identifier:
- 1206674
- DOI:
- https://doi.org/10.17188/1206674
Citation Formats
The Materials Project. Materials Data on Na7Zr6F31 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206674.
The Materials Project. Materials Data on Na7Zr6F31 by Materials Project. United States. doi:https://doi.org/10.17188/1206674
The Materials Project. 2020.
"Materials Data on Na7Zr6F31 by Materials Project". United States. doi:https://doi.org/10.17188/1206674. https://www.osti.gov/servlets/purl/1206674. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206674,
title = {Materials Data on Na7Zr6F31 by Materials Project},
author = {The Materials Project},
abstractNote = {Na7Zr6F31 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.33–2.56 Å. In the second 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 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.48 Å) and three longer (2.52 Å) Na–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the ninth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form distorted FNa3Zr tetrahedra that share corners with ten FNa2Zr2 tetrahedra and edges with five FNa3Zr tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1206674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}