U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrFeO3 by Materials Project
Abstract
CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1078458
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Fe-O; CrFeO3; crystal structure
- OSTI Identifier:
- 1663981
- DOI:
- https://doi.org/10.17188/1663981
Citation Formats
Materials Data on CrFeO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663981.
Materials Data on CrFeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1663981
2020.
"Materials Data on CrFeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1663981. https://www.osti.gov/servlets/purl/1663981. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1663981,
title = {Materials Data on CrFeO3 by Materials Project},
abstractNote = {CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.},
doi = {10.17188/1663981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}