U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaFeOF5 by Materials Project
Abstract
BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-1196275
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-F-Fe-O; BaFeOF5; crystal structure
- OSTI Identifier:
- 1665582
- DOI:
- https://doi.org/10.17188/1665582
Citation Formats
Materials Data on BaFeOF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1665582.
Materials Data on BaFeOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1665582
2020.
"Materials Data on BaFeOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1665582. https://www.osti.gov/servlets/purl/1665582. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1665582,
title = {Materials Data on BaFeOF5 by Materials Project},
abstractNote = {BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.},
doi = {10.17188/1665582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}