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Title: Materials Data on Na3CuO3 by Materials Project

Abstract

Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-761827
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; Na3CuO3; Cu-Na-O
OSTI Identifier:
1292310
DOI:
https://doi.org/10.17188/1292310

Citation Formats

The Materials Project. Materials Data on Na3CuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292310.
The Materials Project. Materials Data on Na3CuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1292310
The Materials Project. 2020. "Materials Data on Na3CuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1292310. https://www.osti.gov/servlets/purl/1292310. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1292310,
title = {Materials Data on Na3CuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.},
doi = {10.17188/1292310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}