U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Fe10OF19 by Materials Project
Abstract
Fe10OF19 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.19 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the third Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fourth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread ofmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178379
- 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; Fe10OF19; F-Fe-O
- OSTI Identifier:
- 1675474
- DOI:
- https://doi.org/10.17188/1675474
Citation Formats
The Materials Project. Materials Data on Fe10OF19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675474.
The Materials Project. Materials Data on Fe10OF19 by Materials Project. United States. doi:https://doi.org/10.17188/1675474
The Materials Project. 2020.
"Materials Data on Fe10OF19 by Materials Project". United States. doi:https://doi.org/10.17188/1675474. https://www.osti.gov/servlets/purl/1675474. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1675474,
title = {Materials Data on Fe10OF19 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe10OF19 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.19 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the third Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fourth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.17 Å. In the fifth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the sixth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.16 Å. In the seventh Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.19 Å. In the eighth Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. The Fe–O bond length is 2.08 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.25 Å. In the ninth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the tenth Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.10+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms.},
doi = {10.17188/1675474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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