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Title: Materials Data on Fe2O3 by Materials Project

Abstract

Fe2O3 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.14 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. 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.

Publication Date:
Other Number(s):
mp-1205415
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe2O3; Fe-O
OSTI Identifier:
1745225
DOI:
https://doi.org/10.17188/1745225

Citation Formats

The Materials Project. Materials Data on Fe2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745225.
The Materials Project. Materials Data on Fe2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1745225
The Materials Project. 2020. "Materials Data on Fe2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1745225. https://www.osti.gov/servlets/purl/1745225. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745225,
title = {Materials Data on Fe2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2O3 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (1.99 Å) and two longer (2.14 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Fe3+ atoms. 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.},
doi = {10.17188/1745225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Fluorine-Doped Fe 2 O 3 as High Energy Density Electroactive Material for Hybrid Supercapacitor Applications
journal, December 2013


Oxidation Studies of SiAlON/MgAlON Ceramics with Fe2O3 and CaO Impurities, Part II: Phase Evolution
journal, January 2013