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Title: Materials Data on CeTaO4 by Materials Project

Abstract

CeTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.84 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three equivalent Ce3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCe3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22074
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; CeTaO4; Ce-O-Ta
OSTI Identifier:
1197335
DOI:
10.17188/1197335

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CeTaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197335.
Persson, Kristin, & Project, Materials. Materials Data on CeTaO4 by Materials Project. United States. doi:10.17188/1197335.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CeTaO4 by Materials Project". United States. doi:10.17188/1197335. https://www.osti.gov/servlets/purl/1197335. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1197335,
title = {Materials Data on CeTaO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.84 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three equivalent Ce3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCe3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1197335},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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