High-Pressure Yttrium Nitride, Y5N14, Featuring Three Distinct Types of Nitrogen Dimers

Funding Agencies|Alexander von Humboldt FoundationAlexander von Humboldt Foundation; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG) [DU 954-11/1, DU 393-9/2, DU 393-13/1, STE1105-13/2]; Federal Ministry of Education and Research, Germany (BMBF)Federal Ministry of Education & Research (BMBF) [05K19WC1]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]
Yttrium nitride, Y5N14, was synthesized by direct reaction between yttrium and nitrogen at similar to 50 GPa and similar to 2000 K in a laser-heated diamond anvil cell. High-pressure single-crystal X-ray diffraction revealed that the crystal structure of Y5N14 (space group P4/mbm) contains three distinct types of nitrogen dimers. Crystal chemical analysis and ab initio calculations demonstrated that the dimers [N-2](x-) are crystallographically and chemically nonequivalent and possess distinct noninteger formal charges (x) that make Y5N14 unique among known compounds. Theoretical computations showed that Y5N14 has an anion-driven metallicity, with the filled part of its conduction band formed by nitrogen p-states. The compressibility of Y5N14, determined on decompression down to similar to 10 GPa, was found to be uncommonly high for dinitrides containing +3 cations (the bulk modulus K-0 = 137(6) GPa).

Aslandukova, AlenaUniv Bayreuth, Germany (författare)
Laniel, DominiqueUniv Bayreuth, Germany (författare)
Koemets, IuliiaUniv Bayreuth, Germany (författare)
Fedotenko, TimofeyUniv Bayreuth, Germany (författare)
Yuan, LiangUniv Bayreuth, Germany (författare)
Steinle-Neumann, GerdUniv Bayreuth, Germany (författare)
Glazyrin, KonstantinDeutsch Elekt Synchrotron, Germany (författare)
Hanfland, MichaelEuropean Synchrotron Radiat Facil, France (författare)
Dubrovinsky, LeonidUniv Bayreuth, Germany (författare)
Doubrovinckaia, NataliaLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany(Swepub:liu)natdo06 (författare)
Univ Bayreuth, GermanyDeutsch Elekt Synchrotron, Germany (creator_code:org_t)

Ingår i:The Journal of Physical Chemistry C: AMER CHEMICAL SOC125:32, s. 18077-180841932-74471932-7455

Av författaren/redakt...: Aslandukov, Andr ...; Aslandukova, Ale ...; Laniel, Dominiqu ...; Koemets, Iuliia; Fedotenko, Timof ...; Yuan, Liang; visa fler...; Steinle-Neumann, ...; Glazyrin, Konsta ...; Hanfland, Michae ...; Dubrovinsky, Leo ...; Doubrovinckaia, ...; visa färre...

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