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Computational study of Li3BO3 and Li3BN2 I: Electrolyte properties of pure and doped crystals and II: Stability analysis of pure phases and of model interfaces with Li anodes

Yan Li, Zachary D. Hood, and N.A.W. Holzwarth
Physical Review Materials 5 , 085402 (2021) (I)   and Physical Review Materials 5 , 085403 (2021) (II)    Local copies: I    and II

Li3BO3 and Li3BN2 materials have promising properties for use in all solid-state batteries and other technologies dependent on electrolytes with significant ionic conductivity. Paper I explores the mechanizes for significant ionic conductivity and also the stability of the materials relative a pure Li metal interface. Paper II studies structural properties of these materials. Particularly, a modified structure of α-Li3BN2 is found to be dynamically stable compared with the structure reported in the literature.