Materials Data on Ba2NF by Materials Project
Ba2NF is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent N3- and three equivalent F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.79 Å. All Ba–F bond lengths are 2.99 Å. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 5°. F1- is bonded to six equivalent Ba2+ atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent FBa6 octahedra. The corner-sharing octahedral tilt angles are 5°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1350212
- Report Number(s):
- mp-1018096
- Country of Publication:
- United States
- Language:
- English
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