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Title: Materials Data on Ce3S2O3 by Materials Project

Abstract

Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In themore » first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510277
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; Ce3S2O3; Ce-O-S
OSTI Identifier:
1262869
DOI:
10.17188/1262869

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce3S2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262869.
Persson, Kristin, & Project, Materials. Materials Data on Ce3S2O3 by Materials Project. United States. doi:10.17188/1262869.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce3S2O3 by Materials Project". United States. doi:10.17188/1262869. https://www.osti.gov/servlets/purl/1262869. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1262869,
title = {Materials Data on Ce3S2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.},
doi = {10.17188/1262869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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