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Title: Materials Data on CsNa2(H5O3)3 by Materials Project

Abstract

(CsNa2(H7O4)2)2H2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four water molecules and one CsNa2(H7O4)2 framework. In the CsNa2(H7O4)2 framework, Cs1+ is bonded in a 3-coordinate geometry to six H1+ and seven O2- atoms. There are a spread of Cs–H bond distances ranging from 3.18–3.38 Å. There are a spread of Cs–O bond distances ranging from 3.26–3.44 Å. There are two 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 2.34–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. There are fourteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site,more » H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Na1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733457
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; CsNa2(H5O3)3; Cs-H-Na-O
OSTI Identifier:
1287681
DOI:
10.17188/1287681

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsNa2(H5O3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287681.
Persson, Kristin, & Project, Materials. Materials Data on CsNa2(H5O3)3 by Materials Project. United States. doi:10.17188/1287681.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsNa2(H5O3)3 by Materials Project". United States. doi:10.17188/1287681. https://www.osti.gov/servlets/purl/1287681. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1287681,
title = {Materials Data on CsNa2(H5O3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CsNa2(H7O4)2)2H2O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of four water molecules and one CsNa2(H7O4)2 framework. In the CsNa2(H7O4)2 framework, Cs1+ is bonded in a 3-coordinate geometry to six H1+ and seven O2- atoms. There are a spread of Cs–H bond distances ranging from 3.18–3.38 Å. There are a spread of Cs–O bond distances ranging from 3.26–3.44 Å. There are two 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 2.34–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. There are fourteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Na1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, two Na1+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},
doi = {10.17188/1287681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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