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Title: Materials Data on Fe7O8 by Materials Project

Abstract

Fe7O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Fe–O bond lengths are 2.15 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.19 Å) and four longer (2.20 Å) Fe–O bond lengths. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and edges with twelve equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine equivalent OFe5 square pyramids, edges with four equivalent OFe6more » octahedra, and edges with four equivalent OFe5 square pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32939
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; Fe7O8; Fe-O
OSTI Identifier:
1206450
DOI:
10.17188/1206450

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe7O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206450.
Persson, Kristin, & Project, Materials. Materials Data on Fe7O8 by Materials Project. United States. doi:10.17188/1206450.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe7O8 by Materials Project". United States. doi:10.17188/1206450. https://www.osti.gov/servlets/purl/1206450. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206450,
title = {Materials Data on Fe7O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe7O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Fe–O bond lengths are 2.15 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are two shorter (2.19 Å) and four longer (2.20 Å) Fe–O bond lengths. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra and edges with twelve equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine equivalent OFe5 square pyramids, edges with four equivalent OFe6 octahedra, and edges with four equivalent OFe5 square pyramids.},
doi = {10.17188/1206450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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