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′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 language | English |
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Pages (from-to) | 1117-1121 |
Number of pages | 5 |
Journal | Materials Transactions |
Volume | 55 |
Issue number | 8 |
DOIs | |
Publication status | Published - 2014 |
Externally published | Yes |
Keywords
- Complex hydride
- First-principles calculations
- Hydrogen storage
- Raman and infrared spectroscopies
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering