U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCu3O4 by Materials Project
Abstract
NaCu3O4 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CuO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.35 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (1.95 Å) and two longer (2.49 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to sixmore »
- Publication Date:
- Other Number(s):
- mp-773466
- 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; crystal structure; Cu-Na-O; NaCu3O4
- OSTI Identifier:
- 1301892
- DOI:
- https://doi.org/10.17188/1301892
Citation Formats
Materials Data on NaCu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301892.
Materials Data on NaCu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1301892
2020.
"Materials Data on NaCu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1301892. https://www.osti.gov/servlets/purl/1301892. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1301892,
title = {Materials Data on NaCu3O4 by Materials Project},
abstractNote = {NaCu3O4 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six CuO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.35 Å) and two longer (2.41 Å) Na–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cu–O bond distances ranging from 1.92–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (1.95 Å) and two longer (2.49 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Cu–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+ and five Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and four Cu+2.33+ atoms to form a mixture of corner and edge-sharing ONa2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.},
doi = {10.17188/1301892},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}