Infrared spectroscopic and computational studies on Li4FeH6 with high gravimetric hydrogen density

Takahiro Ogata, Toyoto Sato, Shigeyuki Takagi, Hiroyuki Saitoh, Yuki Iijima, Biswajit Paik, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


We report the vibrational properties of Li4FeH6 with the highest gravimetric hydrogen density in Fe-based complex hydrides. The Fourier transform infrared (FTIR) spectrum shows a broad and weak peak at 600-1000 cm-1 and an intense one at 1400-1800 cm-1, which are assigned with the aid of first-principles calculations to be the H-Fe-H bending modes, and the antisymmetric Fe-H stretching modes, respectively. From the obtained peak frequency of asymmetric stretching modes of Li4FeH6, the Fe-H bond length is estimated to be 1.6 Å, which is in good agreement with the one predicted by first-principles calculations.

Original languageEnglish
Pages (from-to)157-159
Number of pages3
JournalMaterials Transactions
Issue number2
Publication statusPublished - 2017


  • Complex hydride
  • First-principles calculations
  • Hydrogen storage
  • Infrared spectroscopies

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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