MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Raman and Infrared Spectroscopic Studies on Li4RuH6 Combined with First-Principles Calculations
Toyoto SatoShigeyuki TakagiMotoaki MatsuoKatsutoshi AokiStefano DeleddaBjørn C. HaubackShin-ichi Orimo
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2014 Volume 55 Issue 8 Pages 1117-1121

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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 M2RuH6 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 (νanti-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 νanti-str = 10052 − 4990 × (dRu–H).

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© 2014 The Japan Institute of Metals and Materials
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