The ground state and polymorphism of LiSc(BH4)4 finally understood by Density Functional Theory modelling

Agnieszka Starobrat, Mariana Derzsi, Tomasz Jaroń +2

We report a new metastable gamma polymorph of mixed metal borohydride LiSc(BH4)4. Using Density Functional Theory calculations with dispersion corrections, we prove importance of v…