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

被引：33

作者：

Baklanova, Ya V. ^{[1
]}

Arapova, I. Yu ^{[2
]}

Buzlukov, A. L. ^{[2
]}

Gerashenko, A. P. ^{[2
]}

Verkhovskii, S. V. ^{[2
]}

Mikhalev, K. N. ^{[2
]}

Denisova, T. A. ^{[1
]}

Shein, I. R. ^{[1
]}

Maksimova, L. G. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia

[2] Russian Acad Sci, Ural Branch, Inst Met Phys, Ekaterinburg 620990, Russia

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2013年 / 208卷

基金：

俄罗斯基础研究基金会;

关键词：

Lithium zirconate; Li-6; Li-7; NMR; Ab initio EFG calculations; Ion mobility; NUCLEAR-MAGNETIC-RESONANCE; INTEGER QUADRUPOLAR NUCLEI; PROFILE REFINEMENT; NUMERICAL-ANALYSIS; DIFFUSION; METAZIRCONATE; RELAXATION; LI2SNO3; TI;

D O I：

10.1016/j.jssc.2013.09.030

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 (<nu(Q)> = 42 (5) kHz) owing to thermally activated diffusion of lithium ions. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：43 / 49

页数：7

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