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Title: Materials Data on Na2H2CO4 by Materials Project

Abstract

Na2CO3.H2O crystallizes in the orthorhombic Pca2_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 2.33–2.59 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 2.30–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2-more » site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-721312
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; Na2H2CO4; C-H-Na-O
OSTI Identifier:
1287355
DOI:
10.17188/1287355

Citation Formats

The Materials Project. Materials Data on Na2H2CO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287355.
The Materials Project. Materials Data on Na2H2CO4 by Materials Project. United States. doi:10.17188/1287355.
The Materials Project. 2020. "Materials Data on Na2H2CO4 by Materials Project". United States. doi:10.17188/1287355. https://www.osti.gov/servlets/purl/1287355. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287355,
title = {Materials Data on Na2H2CO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CO3.H2O crystallizes in the orthorhombic Pca2_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 2.33–2.59 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 2.30–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C4+ atom.},
doi = {10.17188/1287355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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