First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

06 July 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations


Ca Batteries
solid-state batteries
density functional theory


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