Materials Data on BaCaI4 by Materials Project
BaCaI4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent BaI7 hexagonal pyramids, corners with six equivalent CaI6 octahedra, edges with two equivalent BaI7 hexagonal pyramids, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Ba–I bond distances ranging from 3.48–3.76 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI7 hexagonal pyramids, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ca–I bond distances ranging from 3.07–3.18 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent 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:
- 1296835
- Report Number(s):
- mp-766324
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on BaCaI4 by Materials Project
Materials Data on BaCaI4 by Materials Project