Journal Article Infrared Spectroscopic and Computational Studies on Li4FeH6 with High Gravimetric Hydrogen Density

Ogata, Takahiro  ,  Sato, Toyoto  ,  Takagi, Shigeyuki  ,  齋藤, 寛之  ,  Iijima, Yuki  ,  Paik, Biswajit  ,  Shin-ichi, Orimo

58 ( 2 )  , pp.157 - 159 , 2017-01 , 公益社団法人日本金属学会
We report the vibrational properties of Li4FeH6 with the highest gravimetric hydrogen density in Fe-based complex hydrides. The Fouriertransform 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 assignedwith the aid of first-principles calculations to be the H–Fe–H bending modes, and the antisymmetric Fe–H stretching modes, respectively. Fromthe obtained peak frequency of asymmetric stretching modes of Li4FeH6, the Fe–H bond length is estimated to be 1.6 A, which is in good agreementwith the one predicted by first-principles calculations. 

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