Materials Data on Fe2O3 by Materials Project
Fe2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–72°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–73°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Fe–O bond distances ranging from 1.99–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra.
- 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:
- 1286667
- Report Number(s):
- mp-715276
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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