Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry Li[Ni[sub x]Mn[sub (2−x)/3]Li[sub (1−2x)/3]]O[sub 2]

Short-range ordering in was investigated with NMR and first principles structure computations. NMR indicates that the tendency for to replace in the layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near and avoids the ions, leading to nonrandom configurations. Calculations indicate that the ground state of contains zigzag rows of and ions. Although a disordering temperature of approximately 1000 K is calculated, ordered fragments persist above the phase transition and these materials contain significant short-range order, even when quenched from high temperature.