Localization of vacancies and mobility of lithium ions in Li 2 ZrO 3 as obtained by 6,7 Li NMR

The 6,7Li NMR spectra and the 7Li spin–lattice relaxation rate were measured on polycrystalline samples of Li2ZrO3, synthesized at 1050K and 1300K. The 7Li NMR lines were attributed to corresponding structural positions of lithium Li1 and Li2 by comparing the EFG components with those obtained in the first-principles calculations of the charge density in Li2ZrO3. For both samples the line width of the central 7Li transition and the spin–lattice relaxation time decrease abruptly at the temperature increasing above ~500K, whereas the EFG parameters are averaged (〈νQ〉=42 (5)kHz) owing to thermally activated diffusion of lithium ions.