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 P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. The Fe–F bond length is 2.16 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. The Fe–F bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178279
- 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:
- 1708650
- DOI:
- https://doi.org/10.17188/1708650
Citation Formats
The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708650.
The Materials Project. Materials Data on Fe5(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708650
The Materials Project. 2020.
"Materials Data on Fe5(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708650. https://www.osti.gov/servlets/purl/1708650. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708650,
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 P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. The Fe–F bond length is 2.16 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.03 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. The Fe–F bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. Both Fe–F bond lengths are 2.09 Å. There are eight 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 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 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 distorted 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. There are two 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.},
doi = {10.17188/1708650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}