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

Abstract

Na3(CoO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.21–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.96 Å) Co–O bond length. In the third Co+3.25+ site, Co+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Co+3.25+ atoms. In themore » second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3Co2 square pyramids.« less

Publication Date:
Other Number(s):
mp-39072
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:
1207608
DOI:
https://doi.org/10.17188/1207608

Citation Formats

The Materials Project. Materials Data on Na3(CoO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207608.
The Materials Project. Materials Data on Na3(CoO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1207608
The Materials Project. 2020. "Materials Data on Na3(CoO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1207608. https://www.osti.gov/servlets/purl/1207608. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1207608,
title = {Materials Data on Na3(CoO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(CoO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.21–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the second Co+3.25+ site, Co+3.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.96 Å) Co–O bond length. In the third Co+3.25+ site, Co+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.98 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Co+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and two Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing ONa3Co2 square pyramids.},
doi = {10.17188/1207608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}