U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2NiF6 by Materials Project
Abstract
Ba2NiF6 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 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-556041
- 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-Ni; Ba2NiF6; crystal structure
- OSTI Identifier:
- 1269133
- DOI:
- https://doi.org/10.17188/1269133
Citation Formats
Materials Data on Ba2NiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269133.
Materials Data on Ba2NiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1269133
2020.
"Materials Data on Ba2NiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1269133. https://www.osti.gov/servlets/purl/1269133. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1269133,
title = {Materials Data on Ba2NiF6 by Materials Project},
abstractNote = {Ba2NiF6 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 2.63–3.24 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.07 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.},
doi = {10.17188/1269133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}