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Title: Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556605
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:
1269446
DOI:
10.17188/1269446

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269446.
Persson, Kristin, & Project, Materials. Materials Data on ZrO2 by Materials Project. United States. doi:10.17188/1269446.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrO2 by Materials Project". United States. doi:10.17188/1269446. https://www.osti.gov/servlets/purl/1269446. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269446,
title = {Materials Data on ZrO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1269446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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