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Title: Materials Data on YZr4O10 by Materials Project

Abstract

YZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.33 Å. Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the second O site, O is bonded to four equivalent Zr atoms to form OZr4 tetrahedra that share corners with sixteen equivalent OYZr3 tetrahedra and edges with six OZr4 tetrahedra.

Publication Date:
Other Number(s):
mp-1215768
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; YZr4O10; O-Y-Zr
OSTI Identifier:
1656385
DOI:
https://doi.org/10.17188/1656385

Citation Formats

The Materials Project. Materials Data on YZr4O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656385.
The Materials Project. Materials Data on YZr4O10 by Materials Project. United States. doi:https://doi.org/10.17188/1656385
The Materials Project. 2020. "Materials Data on YZr4O10 by Materials Project". United States. doi:https://doi.org/10.17188/1656385. https://www.osti.gov/servlets/purl/1656385. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1656385,
title = {Materials Data on YZr4O10 by Materials Project},
author = {The Materials Project},
abstractNote = {YZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.33 Å. Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Y and three equivalent Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the second O site, O is bonded to four equivalent Zr atoms to form OZr4 tetrahedra that share corners with sixteen equivalent OYZr3 tetrahedra and edges with six OZr4 tetrahedra.},
doi = {10.17188/1656385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}