U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2O3 by Materials Project
Abstract
Fe2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Fe3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1078361
- 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; Fe-O; Fe2O3; crystal structure
- OSTI Identifier:
- 1674924
- DOI:
- https://doi.org/10.17188/1674924
Citation Formats
Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674924.
Materials Data on Fe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1674924
2020.
"Materials Data on Fe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1674924. https://www.osti.gov/servlets/purl/1674924. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1674924,
title = {Materials Data on Fe2O3 by Materials Project},
abstractNote = {Fe2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Fe3+ atoms.},
doi = {10.17188/1674924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}