Low energy structures of lithium-ion battery materials Li(Mn _xNi_xCo_1-2x)O₂ revealed by first-principles calculations

A long-standing issue regarding the low energy structures for the partially disordered cathode materials Li(Mn_xNi_xCo _1-2x)O₂ has been probed by first-principles calculations. It is found that the transitional metals Mn, Ni, and Co in Li(Mn _xNi_xCo_1-2x)O₂ follow the maximum entropy probability distribution (MEPD), instead of the random distribution, according to the distributions of the minimal partial radial distribution functions and the correlation functions. Here, the MEPD is proposed to understand the low energy structures of the partially disordered lithium-ion battery materials.