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Title: Materials Data on BaZrO3 by Materials Project

Abstract

BaZrO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.15 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-1019544
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; BaZrO3; Ba-O-Zr
OSTI Identifier:
1350799
DOI:
10.17188/1350799

Citation Formats

The Materials Project. Materials Data on BaZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350799.
The Materials Project. Materials Data on BaZrO3 by Materials Project. United States. doi:10.17188/1350799.
The Materials Project. 2020. "Materials Data on BaZrO3 by Materials Project". United States. doi:10.17188/1350799. https://www.osti.gov/servlets/purl/1350799. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1350799,
title = {Materials Data on BaZrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZrO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.15 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1350799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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