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Title: Materials Data on Fe2O3 by Materials Project

Abstract

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 fifthmore » 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.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1286667
Report Number(s):
mp-715276
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Fe2O3; Fe-O

Citation Formats

The Materials Project. Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286667.
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States. https://doi.org/10.17188/1286667
The Materials Project. 2020. "Materials Data on Fe2O3 by Materials Project". United States. https://doi.org/10.17188/1286667. https://www.osti.gov/servlets/purl/1286667.
@article{osti_1286667,
title = {Materials Data on Fe2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1286667},
url = {https://www.osti.gov/biblio/1286667}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}