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

Journal Article · Sun Dec 15 04:00:00 EST 2013 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2013.09.030· OSTI ID:22309064

Arapova, I. Yu.; Buzlukov, A. L.; Gerashenko, A. P.; Verkhovskii, S. V.; Mikhalev, K. N. ^[1]; Denisova, T. A.; Shein, I. R.; Maksimova, L. G. ^[2]

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1. Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, 18 Kovalevskaya str., 620990 Ekaterinburg (Russian Federation)
2. 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, Journal Name: Journal of Solid State Chemistry Vol. 208; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

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