U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2FeF6 by Materials Project
Abstract
Ba2FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.26 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Fe2+ atom. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1205913
- 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; Ba2FeF6; crystal structure
- OSTI Identifier:
- 1685702
- DOI:
- https://doi.org/10.17188/1685702
Citation Formats
Materials Data on Ba2FeF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1685702.
Materials Data on Ba2FeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1685702
2019.
"Materials Data on Ba2FeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1685702. https://www.osti.gov/servlets/purl/1685702. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1685702,
title = {Materials Data on Ba2FeF6 by Materials Project},
abstractNote = {Ba2FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.26 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Fe2+ atom. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1685702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}