U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2RuO4 by Materials Project
Abstract
Na2RuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent Ru6+ sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-542850
- 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; Na2RuO4; Na-O-Ru
- OSTI Identifier:
- 1266760
- DOI:
- https://doi.org/10.17188/1266760
Citation Formats
The Materials Project. Materials Data on Na2RuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266760.
The Materials Project. Materials Data on Na2RuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1266760
The Materials Project. 2020.
"Materials Data on Na2RuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1266760. https://www.osti.gov/servlets/purl/1266760. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266760,
title = {Materials Data on Na2RuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2RuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.41–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent RuO5 trigonal bipyramids, edges with two NaO7 pentagonal bipyramids, and edges with two equivalent RuO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.04 Å. In the second Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent NaO7 pentagonal bipyramids, corners with two equivalent RuO5 trigonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Ru–O bond distances ranging from 1.79–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ru6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ru6+ atoms. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent Ru6+ atoms to form a mixture of distorted edge and corner-sharing ONa3Ru2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Ru6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ru6+ atom.},
doi = {10.17188/1266760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}