U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3(CuO2)2 by Materials Project
Abstract
Na3Cu2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559817
- 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; Na3(CuO2)2; Cu-Na-O
- OSTI Identifier:
- 1271082
- DOI:
- https://doi.org/10.17188/1271082
Citation Formats
The Materials Project. Materials Data on Na3(CuO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271082.
The Materials Project. Materials Data on Na3(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271082
The Materials Project. 2020.
"Materials Data on Na3(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271082. https://www.osti.gov/servlets/purl/1271082. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1271082,
title = {Materials Data on Na3(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Cu2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.91 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu+2.50+ atoms. In the third O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form distorted ONa4Cu2 trigonal bipyramids that share a cornercorner with one ONa4Cu2 octahedra, corners with two equivalent ONa4Cu2 trigonal bipyramids, edges with three equivalent ONa4Cu2 octahedra, and edges with three equivalent ONa3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Na1+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing ONa4Cu2 octahedra.},
doi = {10.17188/1271082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}