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Title: Materials Data on CeAsO3 by Materials Project

Abstract

CeAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.74 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one As3+ atom to form a mixture of distorted edge and corner-sharing OCe3As tetrahedra. In the third O2- site, O2-more » is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195015
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; CeAsO3; As-Ce-O
OSTI Identifier:
1711440
DOI:
https://doi.org/10.17188/1711440

Citation Formats

The Materials Project. Materials Data on CeAsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711440.
The Materials Project. Materials Data on CeAsO3 by Materials Project. United States. doi:https://doi.org/10.17188/1711440
The Materials Project. 2020. "Materials Data on CeAsO3 by Materials Project". United States. doi:https://doi.org/10.17188/1711440. https://www.osti.gov/servlets/purl/1711440. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711440,
title = {Materials Data on CeAsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.74 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one As3+ atom. In the second O2- site, O2- is bonded to three equivalent Ce3+ and one As3+ atom to form a mixture of distorted edge and corner-sharing OCe3As tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As3+ atom.},
doi = {10.17188/1711440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}