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Title: Materials Data on Na3CoO3 by Materials Project

Abstract

Na3CoO3 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 to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. In the third 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 2.32–2.46 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa4Co trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom. In the third O2- site, O2- ismore » bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.« less

Publication Date:
Other Number(s):
mp-777919
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3CoO3; Co-Na-O
OSTI Identifier:
1305358
DOI:
10.17188/1305358

Citation Formats

The Materials Project. Materials Data on Na3CoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305358.
The Materials Project. Materials Data on Na3CoO3 by Materials Project. United States. doi:10.17188/1305358.
The Materials Project. 2020. "Materials Data on Na3CoO3 by Materials Project". United States. doi:10.17188/1305358. https://www.osti.gov/servlets/purl/1305358. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305358,
title = {Materials Data on Na3CoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CoO3 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 to four O2- atoms to form a mixture of distorted corner and edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.36 Å. In the third 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 2.32–2.46 Å. Co3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co3+ atom to form a mixture of corner and edge-sharing ONa4Co trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Co3+ atom.},
doi = {10.17188/1305358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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