U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2O3 by Materials Project
Abstract
Fe2O3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with six equivalent FeO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Fe–O bond distances ranging from 1.80–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra, corners with six equivalent FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-716814
- 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; Fe2O3; Fe-O
- OSTI Identifier:
- 1287085
- DOI:
- https://doi.org/10.17188/1287085
Citation Formats
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287085.
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1287085
The Materials Project. 2020.
"Materials Data on Fe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1287085. https://www.osti.gov/servlets/purl/1287085. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1287085,
title = {Materials Data on Fe2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2O3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with six equivalent FeO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Fe–O bond distances ranging from 1.80–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra, corners with six equivalent FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, edges with three equivalent FeO4 trigonal pyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are three shorter (2.04 Å) and three longer (2.17 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, edges with three equivalent FeO4 tetrahedra, and a faceface with one FeO6 octahedra. There is three shorter (1.80 Å) and three longer (2.10 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.05 Å) and three longer (2.10 Å) Fe–O bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.08 Å) and three longer (2.09 Å) Fe–O bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 trigonal pyramids and a faceface with one FeO6 octahedra. There is three shorter (1.85 Å) and three longer (1.97 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. 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 in an L-shaped geometry to two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Fe3+ atoms.},
doi = {10.17188/1287085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}