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Title: Materials Data on CaZrO3 by Materials Project

Abstract

CaZrO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+more » and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776024
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:
1304088
DOI:
10.17188/1304088

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304088.
Persson, Kristin, & Project, Materials. Materials Data on CaZrO3 by Materials Project. United States. doi:10.17188/1304088.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaZrO3 by Materials Project". United States. doi:10.17188/1304088. https://www.osti.gov/servlets/purl/1304088. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304088,
title = {Materials Data on CaZrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaZrO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Zr–O bond distances ranging from 2.11–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Zr4+ atoms.},
doi = {10.17188/1304088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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