Materials Data on Ba2SrI6 by Materials Project
Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 four equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ba–I bond distances ranging from 3.49–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ba–I bond distances ranging from 3.48–3.50 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All Sr–I bond lengths are 3.31 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.31 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ 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:
- 1288723
- Report Number(s):
- mp-752671
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ba2SrI6 by Materials Project
Materials Data on Ba2SrI6 by Materials Project