Materials Data on Ba2CaI6 by Materials Project
Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are two shorter (3.47 Å) and four longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six BaI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (3.15 Å) and four longer (3.19 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ca2+ 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:
- 1296842
- Report Number(s):
- mp-766340
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ba2CaI6 by Materials Project
Materials Data on BaCa2I6 by Materials Project