U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe2O3 by Materials Project
Abstract
Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-705547
- 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:
- 1285995
- DOI:
- https://doi.org/10.17188/1285995
Citation Formats
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285995.
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1285995
The Materials Project. 2020.
"Materials Data on Fe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1285995. https://www.osti.gov/servlets/purl/1285995. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1285995,
title = {Materials Data on Fe2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is one shorter (1.92 Å) and three longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.},
doi = {10.17188/1285995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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