Lattice distortion and lithinm ionic conduction path in a superionic conductor with perovskite structure

Koji Ohara, Yukinobu Kawakita, L. Pusztai, László Temleitner, Shinji Kohara, Naoki Inoue, Shin'ichi Takeda

Research output: Contribution to journalArticle

Abstract

3-dimensional structure for La2/3-xLi3xTiO 3 was deduced by the reverse Monte Carlo (RMC) modeling technique on the basis of X-ray and neutron diffractions to reveal the lattice distortion relating to the disorder in the distributions of La ions and the conduction path of Li ions. Our previous results focused on Li ion distribution on the average lattice structure obtained from Rietveld analysis and revealed that the Li ions were mainly situated on the La-rich layer which is completely different from the earlier works.1) In the present study where physical constraints on La, Ti and O atoms forming the lattice structure have been relatively released during RMC modeling, we analyzed the distortion of TiO6 octahedra to check the difference between our study and the earlier studies. In addition of the consistency of our structural model with the earlier studies in terms of the Ti and O positions, and the tilting angle of about 10° for TiO6 octahedra, it has been analyzed their fluctuations from the averaged values. Furthermore, it has been suggested from the RMC model that Li ions yield a conduction path from the bottleneck to the adjacent one through the interstitial site between the O3 triangle plane of TiO6 octahedron and a La ion.

Original languageEnglish
Pages (from-to)94-97
Number of pages4
JournalJournal of the Physical Society of Japan
Volume79
Issue numberSUPPL. A
Publication statusPublished - 2010

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conductors
conduction
ions
ion distribution
triangles
neutron diffraction
interstitials
disorders
diffraction
atoms
x rays

Keywords

  • Lithium lanthanum titanate
  • Neutron diffraction
  • Reverse Monte Carlo modeling
  • Superionic conduction
  • X-ray diffraction

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Ohara, K., Kawakita, Y., Pusztai, L., Temleitner, L., Kohara, S., Inoue, N., & Takeda, S. (2010). Lattice distortion and lithinm ionic conduction path in a superionic conductor with perovskite structure. Journal of the Physical Society of Japan, 79(SUPPL. A), 94-97.

Lattice distortion and lithinm ionic conduction path in a superionic conductor with perovskite structure. / Ohara, Koji; Kawakita, Yukinobu; Pusztai, L.; Temleitner, László; Kohara, Shinji; Inoue, Naoki; Takeda, Shin'ichi.

In: Journal of the Physical Society of Japan, Vol. 79, No. SUPPL. A, 2010, p. 94-97.

Research output: Contribution to journalArticle

Ohara, K, Kawakita, Y, Pusztai, L, Temleitner, L, Kohara, S, Inoue, N & Takeda, S 2010, 'Lattice distortion and lithinm ionic conduction path in a superionic conductor with perovskite structure', Journal of the Physical Society of Japan, vol. 79, no. SUPPL. A, pp. 94-97.
Ohara, Koji ; Kawakita, Yukinobu ; Pusztai, L. ; Temleitner, László ; Kohara, Shinji ; Inoue, Naoki ; Takeda, Shin'ichi. / Lattice distortion and lithinm ionic conduction path in a superionic conductor with perovskite structure. In: Journal of the Physical Society of Japan. 2010 ; Vol. 79, No. SUPPL. A. pp. 94-97.
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AB - 3-dimensional structure for La2/3-xLi3xTiO 3 was deduced by the reverse Monte Carlo (RMC) modeling technique on the basis of X-ray and neutron diffractions to reveal the lattice distortion relating to the disorder in the distributions of La ions and the conduction path of Li ions. Our previous results focused on Li ion distribution on the average lattice structure obtained from Rietveld analysis and revealed that the Li ions were mainly situated on the La-rich layer which is completely different from the earlier works.1) In the present study where physical constraints on La, Ti and O atoms forming the lattice structure have been relatively released during RMC modeling, we analyzed the distortion of TiO6 octahedra to check the difference between our study and the earlier studies. In addition of the consistency of our structural model with the earlier studies in terms of the Ti and O positions, and the tilting angle of about 10° for TiO6 octahedra, it has been analyzed their fluctuations from the averaged values. Furthermore, it has been suggested from the RMC model that Li ions yield a conduction path from the bottleneck to the adjacent one through the interstitial site between the O3 triangle plane of TiO6 octahedron and a La ion.

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