skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na4CO4 by Materials Project

Abstract

Na4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.44 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-645295
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:
1280523
DOI:
10.17188/1280523

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4CO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280523.
Persson, Kristin, & Project, Materials. Materials Data on Na4CO4 by Materials Project. United States. doi:10.17188/1280523.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4CO4 by Materials Project". United States. doi:10.17188/1280523. https://www.osti.gov/servlets/purl/1280523. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280523,
title = {Materials Data on Na4CO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.44 Å) Na–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.47 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one C4+ atom.},
doi = {10.17188/1280523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: