Materials Data on Fe3OF5 by Materials Project
Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 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 one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.24 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.07 Å) and two longer (2.09 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 a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.18 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–F bond distances ranging from 2.04–2.12 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. There are five 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. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307404
- Report Number(s):
- mp-781055
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on FeOF by Materials Project
Materials Data on FeOF by Materials Project