U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaVF3 by Materials Project
Abstract
NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are four shorter (2.12 Å) and two longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V2+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent V2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1120756
- 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-V; NaVF3; crystal structure
- OSTI Identifier:
- 1734092
- DOI:
- https://doi.org/10.17188/1734092
Citation Formats
Materials Data on NaVF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734092.
Materials Data on NaVF3 by Materials Project. United States. doi:https://doi.org/10.17188/1734092
2020.
"Materials Data on NaVF3 by Materials Project". United States. doi:https://doi.org/10.17188/1734092. https://www.osti.gov/servlets/purl/1734092. Pub date:Sat May 09 04:00:00 UTC 2020
@article{osti_1734092,
title = {Materials Data on NaVF3 by Materials Project},
abstractNote = {NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are four shorter (2.12 Å) and two longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V2+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent V2+ atoms.},
doi = {10.17188/1734092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}