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Title: Materials Data on Na(CoO2)3 by Materials Project

Abstract

Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690518
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; Na(CoO2)3; Co-Na-O
OSTI Identifier:
1284507
DOI:
10.17188/1284507

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na(CoO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284507.
Persson, Kristin, & Project, Materials. Materials Data on Na(CoO2)3 by Materials Project. United States. doi:10.17188/1284507.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na(CoO2)3 by Materials Project". United States. doi:10.17188/1284507. https://www.osti.gov/servlets/purl/1284507. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284507,
title = {Materials Data on Na(CoO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.50 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Co–O bond distances ranging from 1.88–2.21 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.67+ atoms.},
doi = {10.17188/1284507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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