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Title: Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.26 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

Publication Date:
Other Number(s):
mp-775910
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; ZrO2; O-Zr
OSTI Identifier:
1303781
DOI:
10.17188/1303781

Citation Formats

The Materials Project. Materials Data on ZrO2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1303781.
The Materials Project. Materials Data on ZrO2 by Materials Project. United States. doi:10.17188/1303781.
The Materials Project. 2017. "Materials Data on ZrO2 by Materials Project". United States. doi:10.17188/1303781. https://www.osti.gov/servlets/purl/1303781. Pub date:Mon Jul 24 00:00:00 EDT 2017
@article{osti_1303781,
title = {Materials Data on ZrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.26 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.},
doi = {10.17188/1303781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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