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

doi:10.2320/matertrans.MG201403

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 journal › Article › peer-review

8 Citations (Scopus)

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 (d_Ru-H) in [RuH₆]^4-, with higher peak frequencies for shorter bond distances according to the linear relation Vanti-str = 10052 - 4990 × (d_Ru-H).

Original language	English
Pages (from-to)	1117-1121
Number of pages	5
Journal	Materials Transactions
Volume	55
Issue number	8
DOIs	https://doi.org/10.2320/matertrans.MG201403
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

Access to Document

10.2320/matertrans.MG201403

Cite this

@article{7759fe451c1b47879e12ac748e6168d6,

title = "Raman and infrared spectroscopic studies on Li4RuH6combined with first-principles calculations",

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).",

keywords = "Complex hydride, First-principles calculations, Hydrogen storage, Raman and infrared spectroscopies",

author = "Toyoto Sato and Shigeyuki Takagi and Motoaki Matsuo and Katsutoshi Aoki and Stefano Deledda and Hauback, {Bj{\o}rn C.} and Orimo, {Shin Ichi}",

note = "Publisher Copyright: {\textcopyright} 2014 The Japan Institute of Metals and Materials.",

year = "2014",

doi = "10.2320/matertrans.MG201403",

language = "English",

volume = "55",

pages = "1117--1121",

journal = "Materials Transactions",

issn = "1345-9678",

publisher = "Japan Institute of Metals (JIM)",

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TY - JOUR

T1 - Raman and infrared spectroscopic studies on Li4RuH6combined with first-principles calculations

AU - Sato, Toyoto

AU - Takagi, Shigeyuki

AU - Matsuo, Motoaki

AU - Aoki, Katsutoshi

AU - Deledda, Stefano

AU - Hauback, Bjørn C.

AU - Orimo, Shin Ichi

PY - 2014

Y1 - 2014

N2 - 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).

AB - 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).

KW - Complex hydride

KW - First-principles calculations

KW - Hydrogen storage

KW - Raman and infrared spectroscopies

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