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Title: Materials Data on Na2CuO2 by Materials Project

Abstract

Na2CuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.34–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.

Authors:
Publication Date:
Other Number(s):
mp-754549
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; Na2CuO2; Cu-Na-O
OSTI Identifier:
1289470
DOI:
https://doi.org/10.17188/1289470

Citation Formats

The Materials Project. Materials Data on Na2CuO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289470.
The Materials Project. Materials Data on Na2CuO2 by Materials Project. United States. doi:https://doi.org/10.17188/1289470
The Materials Project. 2020. "Materials Data on Na2CuO2 by Materials Project". United States. doi:https://doi.org/10.17188/1289470. https://www.osti.gov/servlets/purl/1289470. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289470,
title = {Materials Data on Na2CuO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.34–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.},
doi = {10.17188/1289470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}