Raman and Infrared Spectroscopic Studies on Li4RuH6 Combined with First-Principles Calculations

Toyoto Sato; Shigeyuki Takagi; Motoaki Matsuo; Katsutoshi Aoki; Stefano Deledda; Bjørn C. Hauback; Shin-ichi Orimo

doi:10.2320/matertrans.MG201403

Raman and Infrared Spectroscopic Studies on Li₄RuH₆ Combined with First-Principles Calculations

Toyoto Sato, Shigeyuki Takagi, Motoaki Matsuo, Katsutoshi Aoki, Stefano Deledda, Bjørn C. Hauback, Shin-ichi Orimo

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Keywords: hydrogen storage, complex hydride, Raman and infrared spectroscopies, first-principles calculations

JOURNAL FREE ACCESS

2014 Volume 55 Issue 8 Pages 1117-1121

DOI https://doi.org/10.2320/matertrans.MG201403

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Abstract

We have studied the vibrational properties of Li₄RuH₆, consisting of the lightest Li⁺ metal cation, and the octahedral [RuH₆]⁴⁻ complex anion by Raman and Fourier Transform Infrared (FTIR) spectroscopies and first-principles calculations. The Li⁺ forms a cubic framework with the [RuH₆]⁴⁻ inside as the local atomic arrangement of Li₄RuH₆, which is similar to that of a related M′₂RuH₆ with a divalent metal cation M′ (M′ = Mg, Ca, Sr, Ba, and Yb). Comparing the vibrational studies on Li₄RuH₆ with M′₂RuH₆, the peak frequencies for the antisymmetric Ru–H stretching mode (ν_anti-str) showed a reasonable relationship with the Ru–H bond distances (d_Ru–H) in [RuH₆]⁴⁻, with higher peak frequencies for shorter bond distances according to the linear relation ν_anti-str = 10052 − 4990 × (d_Ru–H).

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