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We report a new metastable gamma polymorph of mixed metal borohydrideLiSc(BH4)4. Using Density Functional Theory calculations with dispersioncorrections, we prove importance of van der Waals H...H interactions forcorrect theoretical description of the title compound. We propose the orderedground state structure (alpha form) and revise the recently reported betaphase, now describing it as a solid solution, LiSc(BH4)4-xClx, x~0.7. TheLiSc(BH4)4 polymorphism is rationalized using Zr(BH4)4 type structure with Sc--> Zr and Li in the interstitial face-centered positions.

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