Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
in LTO anode, unlike in graphite which could be fully delithiated. Lithium ions can occupy two or three distinct types of sites in the lattice: 8a and 16c, and 16d (the latter only in Li_{4/3–7/3}Ti_{5/3}O_4). Figure from [1] “8a”, “16c”, “16d”, and “32e” are Wyckoff positions, but could be