Localization of vacancies and mobility of lithium ions in Li2ZrO3 as obtained by 6,7Li NMR

The Li-6,Li-7 NMR spectra and the Li-7 spin-lattice relaxation rate were measured on polycrystalline samples of Li2ZrO3, synthesized at 1050 K and 1300 K. The Li-7 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 Li-7 transition and the spin-lattice relaxation time decrease abruptly at the temperature increasing above similar to 500 K, whereas the EFG parameters are averaged ( = 42 (5) kHz) owing to thermally activated diffusion of lithium ions. (C) 2013 Elsevier Inc. All rights reserved.