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Title: Materials Data on CePr3O8 by Materials Project

Abstract

Pr3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the third O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with sixmore » OCePr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226562
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CePr3O8; Ce-O-Pr
OSTI Identifier:
1738502
DOI:
https://doi.org/10.17188/1738502

Citation Formats

The Materials Project. Materials Data on CePr3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738502.
The Materials Project. Materials Data on CePr3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1738502
The Materials Project. 2020. "Materials Data on CePr3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1738502. https://www.osti.gov/servlets/purl/1738502. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738502,
title = {Materials Data on CePr3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3CeO8 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.50 Å. In the second Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.41 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr4+ and one Ce4+ atom to form OCePr3 tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCe3Pr tetrahedra. In the third O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form OCe3Pr tetrahedra that share corners with sixteen OPr4 tetrahedra and edges with six OCePr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr4+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.},
doi = {10.17188/1738502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}