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Title: Materials Data on Na4C2O5 by Materials Project

Abstract

Na4C2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.31 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å)more » and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-37947
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; Na4C2O5; C-Na-O
OSTI Identifier:
1207442
DOI:
10.17188/1207442

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4C2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207442.
Persson, Kristin, & Project, Materials. Materials Data on Na4C2O5 by Materials Project. United States. doi:10.17188/1207442.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4C2O5 by Materials Project". United States. doi:10.17188/1207442. https://www.osti.gov/servlets/purl/1207442. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207442,
title = {Materials Data on Na4C2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4C2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and face-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.31 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C3+ atom.},
doi = {10.17188/1207442},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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