Materials Data on BaTiF6 by Materials Project
BaTiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent TiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.95 Å) Ba–F bond lengths. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.
- 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:
- 1308020
- Report Number(s):
- mp-8291
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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