U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3OF5 by Materials Project
Abstract
Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. In the fourth Fe+2.33+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-779987
- 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; Fe3OF5; F-Fe-O
- OSTI Identifier:
- 1306723
- DOI:
- https://doi.org/10.17188/1306723
Citation Formats
The Materials Project. Materials Data on Fe3OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306723.
The Materials Project. Materials Data on Fe3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1306723
The Materials Project. 2020.
"Materials Data on Fe3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1306723. https://www.osti.gov/servlets/purl/1306723. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1306723,
title = {Materials Data on Fe3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. Both Fe–O bond lengths are 1.97 Å. All Fe–F bond lengths are 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms.},
doi = {10.17188/1306723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}