Hexavalent hydrogen complex in hypothetical Y2CrH6

Shigeyuki Takagi, Kazutoshi Miwa, Tamio Ikeshoji, Ryutaro Sato, Motoaki Matsuo, Guanqiao Li, Katsutoshi Aoki, Shin Ichi Orimo

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6 Citations (Scopus)


The crystal, electronic and phonon structures, and thermodynamic stability of a hypothetical complex hydride Y2CrH6 were investigated using first-principles calculations. We found that the hydride contains CrH6 octahedra in the K2PtCl6-type structure. The electronic structure illustrates that two yttrium atoms donate a total of six electrons to the octahedra, indicating the charge state Y23+[CrH 6]6- which abides by the 18-electron rule. The phonon dispersion curves demonstrate that the hydride is dynamically stable. The calculated enthalpy change of -11 kJ/mol for the reaction, 2YH2+Cr + H2 → Y2CrH6, gives a possible route to synthesize the stable complex hydride containing [CrH6]6-. The large charge state of the hexavalent complex anion [CrH6] 6- would be useful to explore new complex hydrides, providing the chemical flexibility through the multiple combinations of cations.

Original languageEnglish
Pages (from-to)S274-S277
JournalJournal of Alloys and Compounds
Issue numberSUPPL1
Publication statusPublished - 2013


  • Chromium
  • Complex hydride
  • First-principles calculations
  • Hexavalent complex anion


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