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Title: Materials Data on Ce4Se3O4 by Materials Project

Abstract

Ce4Se3O4 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.42 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Ce–O bond lengths. In the third Ce+3.50+ site, Ce+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Ce–Se bond lengths are 3.12 Å. There are a spread of Ce–O bond distances ranging from 2.28–2.42 Å. In the fourth Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.43 Å. There are three inequivalent Se2- sites. In themore » first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce+3.50+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-552177
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; Ce4Se3O4; Ce-O-Se
OSTI Identifier:
1267561
DOI:
10.17188/1267561

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce4Se3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267561.
Persson, Kristin, & Project, Materials. Materials Data on Ce4Se3O4 by Materials Project. United States. doi:10.17188/1267561.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce4Se3O4 by Materials Project". United States. doi:10.17188/1267561. https://www.osti.gov/servlets/purl/1267561. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267561,
title = {Materials Data on Ce4Se3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce4Se3O4 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.42 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Ce–O bond lengths. In the third Ce+3.50+ site, Ce+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Ce–Se bond lengths are 3.12 Å. There are a spread of Ce–O bond distances ranging from 2.28–2.42 Å. In the fourth Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce+3.50+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.},
doi = {10.17188/1267561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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