U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe4O3F5 by Materials Project
Abstract
Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Fe–O bond lengths are 1.94 Å. All Fe–F bond lengths are 2.04 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. The Fe–O bond length is 1.97 Å. There are one shorter (2.05 Å) and four longer (2.15 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763053
- 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; Fe4O3F5; F-Fe-O
- OSTI Identifier:
- 1293151
- DOI:
- https://doi.org/10.17188/1293151
Citation Formats
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1293151.
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1293151
The Materials Project. 2017.
"Materials Data on Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1293151. https://www.osti.gov/servlets/purl/1293151. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293151,
title = {Materials Data on Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Fe–O bond lengths are 1.94 Å. All Fe–F bond lengths are 2.04 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. The Fe–O bond length is 1.97 Å. There are one shorter (2.05 Å) and four longer (2.15 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are two shorter (2.10 Å) and one longer (2.17 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.},
doi = {10.17188/1293151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}