The intriguing behavior of LiCB 11 H 12 as a solid electrolyte was further explored by Sau et al. , using force-field-based MD simulations. The study revealed underlying mechanisms such as cation-cation and cation-anion correlations. From the comparative study with Li 2 B 12 H 12 , a sharp phase transition from O to D structures at different temperatures was revealed, consistent with experimental observations. The key factors that determined the T tran and the cationic diffusion were the strength of the anion-cation interaction and the symmetry of the anion. LiCB 11 H 12 has a weaker interaction and a lower symmetric anion than Li 2 B 12 H 12 , enabling a lower T tran and a higher diffusion coefficient. Moreover, the symmetry of the anion also affected the sharpness of the transition, as LiCB 11 H 12 exhibited a less abrupt change than Li 2 B 12 H 12 . A further improvement was made by Tang et al. reporting (Li/Na)CB 9 H 10 , which exhibited even lower T tran , close to RT. These transitions are accompanied by a dramatic increase in conductivity, reaching values of 0.03 S cm -1 for LiCB 9 H 10 at 354K and 0.05 S cm -1 for NaCB 9 H 10 at 323K.