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Title: Materials Data on Na8CoO6 by Materials Project

Abstract

Na8CoO6 crystallizes in the hexagonal P6_3cm 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 NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.43 Å) Na–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.86 Å)more » Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form ONa4Co trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Co trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Co trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Co trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co4+ atom.« less

Publication Date:
Other Number(s):
mp-764233
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; Na8CoO6; Co-Na-O
OSTI Identifier:
1294629
DOI:
https://doi.org/10.17188/1294629

Citation Formats

The Materials Project. Materials Data on Na8CoO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294629.
The Materials Project. Materials Data on Na8CoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1294629
The Materials Project. 2020. "Materials Data on Na8CoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1294629. https://www.osti.gov/servlets/purl/1294629. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1294629,
title = {Materials Data on Na8CoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na8CoO6 crystallizes in the hexagonal P6_3cm 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 NaO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.43 Å) Na–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Co4+ atom to form ONa4Co trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Co trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Co trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Co trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Co4+ atom.},
doi = {10.17188/1294629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}