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Title: Materials Data on NaCoO2 by Materials Project

Abstract

NaCoO2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with nine equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with six equivalent NaO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are three shorter (2.38 Å) and three longer (2.44 Å) Na–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, edges with three equivalent NaO6 pentagonal pyramids, and a faceface with one NaO6 pentagonal pyramid. All Co–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form edge-sharing ONa3Co3 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-1221066
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; NaCoO2; Co-Na-O
OSTI Identifier:
1705353
DOI:
https://doi.org/10.17188/1705353

Citation Formats

The Materials Project. Materials Data on NaCoO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705353.
The Materials Project. Materials Data on NaCoO2 by Materials Project. United States. doi:https://doi.org/10.17188/1705353
The Materials Project. 2020. "Materials Data on NaCoO2 by Materials Project". United States. doi:https://doi.org/10.17188/1705353. https://www.osti.gov/servlets/purl/1705353. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705353,
title = {Materials Data on NaCoO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCoO2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with nine equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with six equivalent NaO6 pentagonal pyramids, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are three shorter (2.38 Å) and three longer (2.44 Å) Na–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, edges with three equivalent NaO6 pentagonal pyramids, and a faceface with one NaO6 pentagonal pyramid. All Co–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co3+ atoms to form edge-sharing ONa3Co3 octahedra.},
doi = {10.17188/1705353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}