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Title: Localization of vacancies and mobility of lithium ions in Li{sub 2}ZrO{sub 3} as obtained by {sup 6,7}Li NMR

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.
Authors:
 [1] ; ; ; ; ;  [2] ; ; ;  [1]
  1. Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomaiskaya str., 620990 Ekaterinburg (Russian Federation)
  2. Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, 18 Kovalevskaya str., 620990 Ekaterinburg (Russian Federation)
Publication Date:
OSTI Identifier:
22309064
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 208; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACTIVATION ENERGY; CHARGE DENSITY; DIFFUSION; ION MOBILITY; LITHIUM; LITHIUM IONS; MONOCLINIC LATTICES; NMR SPECTRA; NUCLEAR MAGNETIC RESONANCE; POLYCRYSTALS; SPECTROSCOPY; SPIN-LATTICE RELAXATION; ZIRCONATES