U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe4O7F by Materials Project
Abstract
Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178327
- 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; Fe4O7F; F-Fe-O
- OSTI Identifier:
- 1744273
- DOI:
- https://doi.org/10.17188/1744273
Citation Formats
The Materials Project. Materials Data on Fe4O7F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744273.
The Materials Project. Materials Data on Fe4O7F by Materials Project. United States. doi:https://doi.org/10.17188/1744273
The Materials Project. 2020.
"Materials Data on Fe4O7F by Materials Project". United States. doi:https://doi.org/10.17188/1744273. https://www.osti.gov/servlets/purl/1744273. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744273,
title = {Materials Data on Fe4O7F by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is four shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1744273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}