First-principles studies of complex hydride YMn2 H6 and its synthesis from metal hydride YMn2 H4.5

Motoaki Matsuo, Kazutoshi Miwa, Satoshi Semboshi, Hai Wen Li, Mika Kano, Shin Ichi Orimo

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20 Citations (Scopus)


First-principles calculations were performed for a complex hydride YMn 2 H6 to investigate its electronic structure and thermodynamic stability. The results indicated that an Y atom and one of two Mn atoms were ionized as Y3+ and Mn2+, respectively, and another Mn atom bound covalently to H atoms to form a [MnH6] 5- complex anion. Based on the enthalpy change of -65 kJ/mol estimated from the calculation, we experimentally verified a possible low-pressure synthesis of YMn2 H6 from a metal hydride YMn2 H4.5. X-ray diffractometry confirmed the formation of YMn2 H6 after hydrogenation below 5 MPa, much lower than the previously reported value of 170 MPa.

Original languageEnglish
Article number221908
JournalApplied Physics Letters
Issue number22
Publication statusPublished - 2011 May 30

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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