U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3(OF2)2 by Materials Project
Abstract
Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-780146
- 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; Fe3(OF2)2; F-Fe-O
- OSTI Identifier:
- 1306859
- DOI:
- https://doi.org/10.17188/1306859
Citation Formats
The Materials Project. Materials Data on Fe3(OF2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306859.
The Materials Project. Materials Data on Fe3(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306859
The Materials Project. 2020.
"Materials Data on Fe3(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306859. https://www.osti.gov/servlets/purl/1306859. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306859,
title = {Materials Data on Fe3(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.},
doi = {10.17188/1306859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}