Materials Data on BaCaI4 by Materials Project
BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.18 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Ca–I bond distances ranging from 3.05–3.18 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form distorted corner-sharing IBa3Ca trigonal pyramids.
- 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:
- 1289071
- Report Number(s):
- mp-753610
- 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