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Title: Materials Data on ZrAlO3 by Materials Project

Abstract

ZrAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Zr–O bond lengths are 2.60 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr3+ and two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-972066
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrAlO3; Al-O-Zr
OSTI Identifier:
1313715
DOI:
https://doi.org/10.17188/1313715

Citation Formats

The Materials Project. Materials Data on ZrAlO3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1313715.
The Materials Project. Materials Data on ZrAlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1313715
The Materials Project. 2017. "Materials Data on ZrAlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1313715. https://www.osti.gov/servlets/purl/1313715. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1313715,
title = {Materials Data on ZrAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Zr–O bond lengths are 2.60 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1313715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}