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Title: Materials Data on CaZrO3 by Materials Project

Abstract

CaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ca–O bond lengths are 2.94 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Zr4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542112
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; CaZrO3; Ca-O-Zr
OSTI Identifier:
1266395
DOI:
10.17188/1266395

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266395.
Persson, Kristin, & Project, Materials. Materials Data on CaZrO3 by Materials Project. United States. doi:10.17188/1266395.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaZrO3 by Materials Project". United States. doi:10.17188/1266395. https://www.osti.gov/servlets/purl/1266395. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1266395,
title = {Materials Data on CaZrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ca–O bond lengths are 2.94 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1266395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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