Materials Data on AlCrO3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1319132
- Report Number(s):
- mvc-14409
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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