Unusual sevenfold coordination of Ru in complex hydride Na 3RuH7: Prospect for formation of [FeH7] 3- anion

Shigeyuki Takagi, Tamio Ikeshoji, Motoaki Matsuo, Toyoto Sato, Hiroyuki Saitoh, Katsutoshi Aoki, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na3RuH7. We found that the D5h symmetry of the ligands enables the formation of strong covalent bonds of Ru and H through ligand-field effects, stabilizing the sevenfold coordination. We also examined the possible synthesis of the hypothetical 3d analog, Li3FeH7, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpy change of -16 kJ/mol H2 for the reaction, 3 LiH + Fe + 2 H2 → Li3 FeH7, reveals a possible route to a stable complex hydride containing [FeH7]3-.

Original languageEnglish
Article number113903
JournalApplied Physics Letters
Volume103
Issue number11
DOIs
Publication statusPublished - 2013 Sep 9

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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