Localization of vacancies and mobility of lithium ions in Li{sub 2}ZrO{sub 3} as obtained by {sup 6,7}Li NMR
- Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, 18 Kovalevskaya str., 620990 Ekaterinburg (Russian Federation)
- Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomaiskaya str., 620990 Ekaterinburg (Russian Federation)
The {sup 6,7}Li NMR spectra and the {sup 7}Li spin–lattice relaxation rate were measured on polycrystalline samples of Li{sub 2}ZrO{sub 3}, synthesized at 1050 K and 1300 K. The {sup 7}Li 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 Li{sub 2}ZrO{sub 3}. For both samples the line width of the central {sup 7}Li transition and the spin–lattice relaxation time decrease abruptly at the temperature increasing above ∼500 K, whereas the EFG parameters are averaged (〈ν{sub Q}〉=42 (5) kHz) owing to thermally activated diffusion of lithium ions. - Graphical abstract: Path of lithium ion hopping in lithium zirconate Li{sub 2}ZrO{sub 3}. - Highlights: • Polycrystalline samples Li{sub 2}ZrO{sub 3} with monoclinic crystal structure synthesized at different temperatures were investigated by {sup 6,7}Li NMR spectroscopy. • Two {sup 6,7}Li NMR lines were attributed to the specific structural positions Li1 and Li2. • The distribution of vacancies was clarified for both lithium sites. • The activation energy and pathways of lithium diffusion in Li{sub 2}ZrO{sub 3} were defined.
- OSTI ID:
- 22309064
- Journal Information:
- Journal of Solid State Chemistry, Vol. 208; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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