Static disorder and structural correlations in the low-temperature phase of lithium imide

Based on ab initio molecular dynamics simulations, we investigate the low-temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still a matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads average atomic positions in excellent agreement with diffraction data and solves the inconsistencies of previous proposals. © 2011 American Physical Society.