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Title: Materials Data on Na4CO4 by Materials Project

Abstract

Na4CO4 crystallizes in the trigonal R3 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 2.24–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.29 Å) and three longer (2.66 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.45 Å) and three longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-552623
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; Na4CO4; C-Na-O
OSTI Identifier:
1267577
DOI:
10.17188/1267577

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4CO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267577.
Persson, Kristin, & Project, Materials. Materials Data on Na4CO4 by Materials Project. United States. doi:10.17188/1267577.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4CO4 by Materials Project". United States. doi:10.17188/1267577. https://www.osti.gov/servlets/purl/1267577. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267577,
title = {Materials Data on Na4CO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4CO4 crystallizes in the trigonal R3 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 2.24–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.29 Å) and three longer (2.66 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.45 Å) and three longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one C4+ atom.},
doi = {10.17188/1267577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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