U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe5(O4F)2 by Materials Project
Abstract
Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.12 Å. In the second 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 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. The Fe–F bond length is 2.06 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.92 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.03 Å) and one longer (2.05 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to five O and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-780328
- 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; Fe5(O4F)2; F-Fe-O
- OSTI Identifier:
- 1306977
- DOI:
- https://doi.org/10.17188/1306977
Citation Formats
The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1306977.
The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306977
The Materials Project. 2020.
"Materials Data on Fe5(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306977. https://www.osti.gov/servlets/purl/1306977. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306977,
title = {Materials Data on Fe5(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 45–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.12 Å. In the second 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 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. The Fe–F bond length is 2.06 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.92 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.03 Å) and one longer (2.05 Å) Fe–F bond lengths. In the fourth 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 45–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. The Fe–F bond length is 2.07 Å. In the fifth 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 45–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.13 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is four shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.13 Å. There are nine 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. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1306977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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