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Title: Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.11–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-776386
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:
1304253
DOI:
10.17188/1304253

Citation Formats

The Materials Project. Materials Data on ZrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304253.
The Materials Project. Materials Data on ZrO2 by Materials Project. United States. doi:10.17188/1304253.
The Materials Project. 2020. "Materials Data on ZrO2 by Materials Project". United States. doi:10.17188/1304253. https://www.osti.gov/servlets/purl/1304253. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1304253,
title = {Materials Data on ZrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.11–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.},
doi = {10.17188/1304253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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