U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaVWO6 by Materials Project
Abstract
NaVWO6 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of W–O bond distances ranging from 1.77–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one W6+ atom.more »
- Publication Date:
- Other Number(s):
- mp-1220749
- 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; Na-O-V-W; NaVWO6; crystal structure
- OSTI Identifier:
- 1707050
- DOI:
- https://doi.org/10.17188/1707050
Citation Formats
Materials Data on NaVWO6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1707050.
Materials Data on NaVWO6 by Materials Project. United States. doi:https://doi.org/10.17188/1707050
2019.
"Materials Data on NaVWO6 by Materials Project". United States. doi:https://doi.org/10.17188/1707050. https://www.osti.gov/servlets/purl/1707050. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1707050,
title = {Materials Data on NaVWO6 by Materials Project},
abstractNote = {NaVWO6 is Brookite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.40 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of W–O bond distances ranging from 1.77–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one W6+ atom.},
doi = {10.17188/1707050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}