U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-14409
- 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:
- 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 = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}