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 monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.06 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is one shorter (1.87 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.28 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There is one shorter (1.90 Å) and one longer (2.02 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging frommore »
- Publication Date:
- Other Number(s):
- mp-1178291
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Fe-O; Fe4O3F5; crystal structure
- OSTI Identifier:
- 1698885
- DOI:
- https://doi.org/10.17188/1698885
Citation Formats
Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698885.
Materials Data on Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1698885
2020.
"Materials Data on Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1698885. https://www.osti.gov/servlets/purl/1698885. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698885,
title = {Materials Data on Fe4O3F5 by Materials Project},
abstractNote = {Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.06 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is one shorter (1.87 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.28 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There is one shorter (1.90 Å) and one longer (2.02 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.12 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two shorter (2.08 Å) and one longer (2.15 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 Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.},
doi = {10.17188/1698885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}