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Unusual sevenfold coordination of Ru in complex hydride Na$$_{3}$$RuH$$_{7}$$; Prospect for formation of [FeH$$_{7}$$]$$^{3-}$$ anion

Takagi, Shigeyuki*; Ikeshoji, Tamio*; Matsuo, Motoaki*; Sato, Toyoto*; Saito, Hiroyuki; Aoki, Katsutoshi; Orimo, Shinichi*

We used density-functional calculations to clarify the origin of the unusual sevenfold coordination of Ru by H in Na$$_{3}$$RuH$$_{7}$$. We found that the ${it D$_{5h}$}$ 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 3${it d}$ analog, Li$$_{3}$$FeH$$_{7}$$, which has a gravimetric hydrogen density of 8.4 mass%. The calculated enthalpychange of -16 kJ/mol H$$_{2}$$ for the reaction, 3LiH + Fe + 2H$$_{2}$$ $$rightarrow$$ Li$$_{3}$$FeH$$_{7}$$, reveals a possible route to a stable complex hydride containing [FeH$$_{7}$$]$$^{3-}$$.



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Category:Physics, Applied



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