First-principles study of CaB12H12 as a potential solid-state conductor for Ca

Phys Chem Chem Phys. 2020 Dec 16;22(47):27600-27604. doi: 10.1039/d0cp04500d.

Abstract

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.