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Theoretical Design of Yttrium Oxyhydrides: Remarkable Richness of Phase Diagram

preprint
submitted on 09.08.2018 and posted on 10.08.2018 by Aleksandr Pishtshev, Evgenii Strugovshchikov, Smagul Karazhanov
The synthesis of stable yttrium oxyhydride-type compounds raised a question regarding the key factors that may be responsible for formation routes and structural features of these attractive materials. For solving this problem the interplay of chemical composition and crystalline architectures has been theoretically explored in terms of possible structural transformations caused by the gradual oxidation of the host metal-hydride system. The combination of group-theory methods, mixed-anion chemistry arguments, and relevant DFT calculations provided us with the opportunity to predict and characterize the candidate models for most probable stoichiometric versions of yttrium oxyhydrides. The predicted chemical compositions along with the crystallization results have been summarized in the phase diagram. It is shown that structural stability is achieved by matching favorable crystallographic positions of the nearest oxygen and hydrogen atoms at the metal center.

History

Email Address of Submitting Author

aleksandr.pishtshev@ut.ee

Institution

Institute of Physics, University of Tartu

Country

Estonia

ORCID For Submitting Author

0000-0002-6732-1453

Declaration of Conflict of Interest

No conflict of interest.

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