skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ce2Y2O7 by Materials Project

Abstract

Ce2Y2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.64 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form distorted OCeY3 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with four OCe2Y2 tetrahedra. In the second O2- site, O2- ismore » bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCeY3 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-38950
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; Ce2Y2O7; Ce-O-Y
OSTI Identifier:
1207587
DOI:
10.17188/1207587

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce2Y2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207587.
Persson, Kristin, & Project, Materials. Materials Data on Ce2Y2O7 by Materials Project. United States. doi:10.17188/1207587.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce2Y2O7 by Materials Project". United States. doi:10.17188/1207587. https://www.osti.gov/servlets/purl/1207587. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207587,
title = {Materials Data on Ce2Y2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ce2Y2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.64 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three Y3+ atoms to form distorted OCeY3 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with four OCe2Y2 tetrahedra. In the second O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeY3 tetrahedra and edges with six OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCeY3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ce4+ and one Y3+ atom to form a mixture of corner and edge-sharing OCe3Y tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with fourteen OCe2Y2 tetrahedra and edges with five OCeY3 tetrahedra.},
doi = {10.17188/1207587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: