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Title: Materials Data on La4CeZr3O14 by Materials Project

Abstract

CeLa4Zr3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Ce–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) La–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+, two equivalent La3+, and onemore » Zr4+ atom to form a mixture of corner and edge-sharing OLa2CeZr tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223232
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; La4CeZr3O14; Ce-La-O-Zr
OSTI Identifier:
1748578
DOI:
https://doi.org/10.17188/1748578

Citation Formats

The Materials Project. Materials Data on La4CeZr3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748578.
The Materials Project. Materials Data on La4CeZr3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1748578
The Materials Project. 2020. "Materials Data on La4CeZr3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1748578. https://www.osti.gov/servlets/purl/1748578. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748578,
title = {Materials Data on La4CeZr3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {CeLa4Zr3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Ce–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) La–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+, two equivalent La3+, and one Zr4+ atom to form a mixture of corner and edge-sharing OLa2CeZr tetrahedra.},
doi = {10.17188/1748578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}