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Title: Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometrymore » to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-775935
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:
1303792
DOI:
https://doi.org/10.17188/1303792

Citation Formats

The Materials Project. Materials Data on ZrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303792.
The Materials Project. Materials Data on ZrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1303792
The Materials Project. 2020. "Materials Data on ZrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1303792. https://www.osti.gov/servlets/purl/1303792. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1303792,
title = {Materials Data on ZrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Zr–O bond distances ranging from 2.07–2.19 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.11 Å) and four longer (2.13 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.},
doi = {10.17188/1303792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}