Materials Data on Ba2NiF6 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1269133
- Report Number(s):
- mp-556041
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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