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Title: Materials Data on Na3(CoO2)4 by Materials Project

Abstract

Na3(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There aremore » a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with three equivalent ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, edges with three ONa3Co3 octahedra, and edges with three equivalent ONa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.« less

Publication Date:
Other Number(s):
mp-1221243
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; Na3(CoO2)4; Co-Na-O
OSTI Identifier:
1662947
DOI:
https://doi.org/10.17188/1662947

Citation Formats

The Materials Project. Materials Data on Na3(CoO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662947.
The Materials Project. Materials Data on Na3(CoO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662947
The Materials Project. 2020. "Materials Data on Na3(CoO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662947. https://www.osti.gov/servlets/purl/1662947. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662947,
title = {Materials Data on Na3(CoO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(CoO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, edges with six ONa3Co3 octahedra, an edgeedge with one ONa2Co3 square pyramid, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three Co+3.25+ atoms to form ONa3Co3 octahedra that share corners with six ONa3Co3 octahedra, edges with six ONa3Co3 octahedra, edges with two equivalent ONa2Co3 square pyramids, and a faceface with one ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with three equivalent ONa3Co3 octahedra, corners with two equivalent ONa2Co3 square pyramids, edges with three ONa3Co3 octahedra, and edges with three equivalent ONa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.},
doi = {10.17188/1662947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}