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Title: Materials Data on NaCeH2S2O9 by Materials Project

Abstract

NaCe(SO4)2(H2O) crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.81 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.66 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 0.98 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+more » atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684828
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; NaCeH2S2O9; Ce-H-Na-O-S
OSTI Identifier:
1284014
DOI:
10.17188/1284014

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaCeH2S2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284014.
Persson, Kristin, & Project, Materials. Materials Data on NaCeH2S2O9 by Materials Project. United States. doi:10.17188/1284014.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaCeH2S2O9 by Materials Project". United States. doi:10.17188/1284014. https://www.osti.gov/servlets/purl/1284014. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284014,
title = {Materials Data on NaCeH2S2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCe(SO4)2(H2O) crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.81 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.66 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 0.98 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom.},
doi = {10.17188/1284014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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