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Title: Materials Data on ZrCoO3 by Materials Project

Abstract

ZrO2(CoO) is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form distorted ZrO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent ZrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.06 Å) and three longer (2.23 Å) Zr–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent ZrO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.11 Å) and three longer (2.22 Å) Co–O bond lengths. O2- is bonded to two equivalent Zr4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OZr2Co2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-761293
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; ZrCoO3; Co-O-Zr
OSTI Identifier:
1291789
DOI:
https://doi.org/10.17188/1291789

Citation Formats

The Materials Project. Materials Data on ZrCoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291789.
The Materials Project. Materials Data on ZrCoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1291789
The Materials Project. 2020. "Materials Data on ZrCoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1291789. https://www.osti.gov/servlets/purl/1291789. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1291789,
title = {Materials Data on ZrCoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO2(CoO) is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form distorted ZrO6 octahedra that share corners with nine equivalent CoO6 octahedra, edges with three equivalent ZrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.06 Å) and three longer (2.23 Å) Zr–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with nine equivalent ZrO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.11 Å) and three longer (2.22 Å) Co–O bond lengths. O2- is bonded to two equivalent Zr4+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing OZr2Co2 trigonal pyramids.},
doi = {10.17188/1291789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}