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Title: Materials Data on AlCrO3 by Materials Project

Abstract

CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.04 Å) Cr–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Cr3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-13996
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; AlCrO3; Al-Cr-O
OSTI Identifier:
1319015
DOI:
https://doi.org/10.17188/1319015

Citation Formats

The Materials Project. Materials Data on AlCrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319015.
The Materials Project. Materials Data on AlCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1319015
The Materials Project. 2020. "Materials Data on AlCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1319015. https://www.osti.gov/servlets/purl/1319015. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1319015,
title = {Materials Data on AlCrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.04 Å) Cr–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Cr3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.},
doi = {10.17188/1319015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}