U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe3(O2F)2 by Materials Project
Abstract
Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.96 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two 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. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-850901
- 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; Fe3(O2F)2; F-Fe-O
- OSTI Identifier:
- 1308813
- DOI:
- https://doi.org/10.17188/1308813
Citation Formats
The Materials Project. Materials Data on Fe3(O2F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308813.
The Materials Project. Materials Data on Fe3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308813
The Materials Project. 2020.
"Materials Data on Fe3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308813. https://www.osti.gov/servlets/purl/1308813. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308813,
title = {Materials Data on Fe3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.96 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two 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. F is bonded in a distorted trigonal planar geometry to three Fe atoms.},
doi = {10.17188/1308813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}