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Title: Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-2858
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; ZrO2; O-Zr
OSTI Identifier:
1202679
DOI:
https://doi.org/10.17188/1202679

Citation Formats

The Materials Project. Materials Data on ZrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202679.
The Materials Project. Materials Data on ZrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1202679
The Materials Project. 2020. "Materials Data on ZrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1202679. https://www.osti.gov/servlets/purl/1202679. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202679,
title = {Materials Data on ZrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.},
doi = {10.17188/1202679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}