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 Cmcm 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 FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. 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 six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is four shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. In the third 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 48–54°. There is four shorter (1.95 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.11 Å. There are three inequivalent O sites. In the first O site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764884
- 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:
- 1295419
- DOI:
- https://doi.org/10.17188/1295419
Citation Formats
The Materials Project. Materials Data on Fe4O7F by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1295419.
The Materials Project. Materials Data on Fe4O7F by Materials Project. United States. doi:https://doi.org/10.17188/1295419
The Materials Project. 2017.
"Materials Data on Fe4O7F by Materials Project". United States. doi:https://doi.org/10.17188/1295419. https://www.osti.gov/servlets/purl/1295419. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1295419,
title = {Materials Data on Fe4O7F by Materials Project},
author = {The Materials Project},
abstractNote = {Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm 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 FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. 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 six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is four shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. In the third 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 48–54°. There is four shorter (1.95 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.11 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1295419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}