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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$$_{7}$$]$$^{3-}$$.

Language

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English

Journal

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Applied Physics Letters

Volume

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103

Number

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11

Pages

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p.113903_1 - 113903_4

Publication Year/Month

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2013/09

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Held date

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Location (city)

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Location (country)

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Patent information

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PDF

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Paper URL

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https://doi.org/10.1063/1.4821260

DOI for research data

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Link to research data related to this paper/report.

Keywords

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no keyword

Research Facility

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SPring-8(大型放射光施設)

Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

InCites™

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Percentile:37.75

Category:Physics, Applied

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