U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeOF by Materials Project
Abstract
FeOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are a spread ofmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763029
- 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; FeOF; F-Fe-O
- OSTI Identifier:
- 1293128
- DOI:
- https://doi.org/10.17188/1293128
Citation Formats
The Materials Project. Materials Data on FeOF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293128.
The Materials Project. Materials Data on FeOF by Materials Project. United States. doi:https://doi.org/10.17188/1293128
The Materials Project. 2020.
"Materials Data on FeOF by Materials Project". United States. doi:https://doi.org/10.17188/1293128. https://www.osti.gov/servlets/purl/1293128. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293128,
title = {Materials Data on FeOF by Materials Project},
author = {The Materials Project},
abstractNote = {FeOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.00 Å) and two longer (2.03 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.},
doi = {10.17188/1293128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}