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Title: Materials Data on CeHfO4 by Materials Project

Abstract

CeHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to formmore » distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Hf4+ atoms.« less

Publication Date:
Other Number(s):
mp-756276
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; CeHfO4; Ce-Hf-O
OSTI Identifier:
1290461
DOI:
10.17188/1290461

Citation Formats

The Materials Project. Materials Data on CeHfO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290461.
The Materials Project. Materials Data on CeHfO4 by Materials Project. United States. doi:10.17188/1290461.
The Materials Project. 2020. "Materials Data on CeHfO4 by Materials Project". United States. doi:10.17188/1290461. https://www.osti.gov/servlets/purl/1290461. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290461,
title = {Materials Data on CeHfO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Hf4+ atoms.},
doi = {10.17188/1290461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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