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Title: Materials Data on AlCrO3 by Materials Project

Abstract

CrAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent CrO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Al–O bond distances ranging from 1.81–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mvc-14409
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; AlCrO3; Al-Cr-O
OSTI Identifier:
1319132
DOI:
https://doi.org/10.17188/1319132

Citation Formats

The Materials Project. Materials Data on AlCrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319132.
The Materials Project. Materials Data on AlCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319132
The Materials Project. 2020. "Materials Data on AlCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319132. https://www.osti.gov/servlets/purl/1319132. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1319132,
title = {Materials Data on AlCrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with eight equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share corners with eight equivalent CrO6 octahedra and corners with two equivalent AlO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Al–O bond distances ranging from 1.81–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cr3+ and two equivalent Al3+ atoms.},
doi = {10.17188/1319132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}