Raman and infrared spectroscopic studies on Li4RuH6combined with first-principles calculations

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

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


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′2RuH6with a divalent metal cation MB (MB = Mg, Ca, Sr, Ba, and Yb). Comparing the vibrational studies on Li4RuH6with M′2RuH6, the peak frequencies for the antisymmetric RuH stretching mode (Vanti-str) showed a reasonable relationship with the Ru-H bond distances (dRu-H) in [RuH6]4-, with higher peak frequencies for shorter bond distances according to the linear relation Vanti-str = 10052 - 4990 × (dRu-H).

Original languageEnglish
Pages (from-to)1117-1121
Number of pages5
JournalMaterials Transactions
Issue number8
Publication statusPublished - 2014
Externally publishedYes


  • Complex hydride
  • First-principles calculations
  • Hydrogen storage
  • Raman and infrared spectroscopies

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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