Materials Data on Fe4O3F5 by Materials Project
Abstract
Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe+2.75+ site, Fe+2.75+ 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 48–55°. Both Fe–O bond lengths are 2.08 Å. There are two shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the fourth Fe+2.75+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850329
- 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:
- 1308640
- DOI:
- https://doi.org/10.17188/1308640
Citation Formats
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308640.
The Materials Project. Materials Data on Fe4O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1308640
The Materials Project. 2020.
"Materials Data on Fe4O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1308640. https://www.osti.gov/servlets/purl/1308640. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308640,
title = {Materials Data on Fe4O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe+2.75+ site, Fe+2.75+ 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 48–55°. Both Fe–O bond lengths are 2.08 Å. There are two shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. In the fifth Fe+2.75+ site, Fe+2.75+ 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 52–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.24 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 trigonal planar 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 3-coordinate 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 3-coordinate 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 = {10.17188/1308640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}