Materials Data on Ba2CaI6 by Materials Project
Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.
- 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:
- 1288995
- Report Number(s):
- mp-753345
- Country of Publication:
- United States
- Language:
- English
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