Novel High-Pressure Yttrium Carbide gamma-Y4C5 Containing [C-2] and Nonlinear [C-3] Units with Unusually Large Formal Charges

Funding Agencies|Alexander von Humboldt FoundationAlexander von Humboldt Foundation; Federal Ministry of Education and Research, Germany (BMBF)Federal Ministry of Education & Research (BMBF) [05K19WC1]; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG) [DU 954-11/1, DU 393-9/2, DU 393-13/1]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]
Changes in the bonding of carbon under high pressure leads to unusual crystal chemistry and can dramatically alter the properties of transition metal carbides. In this work, the new orthorhombic polymorph of yttrium carbide, gamma-Y4C5, was synthesized from yttrium and paraffin oil in a laser-heated diamond anvil cell at similar to 50 GPa. The structure of gamma-Y4C5 was solved and refined using in situ synchrotron single-crystal x-ray diffraction. It includes two carbon groups: [C-2] dimers and nonlinear [C-3] trimers. Crystal chemical analysis and density functional theory calculations revealed unusually high noninteger charges ([C-2](5.2-) and [C-3](6.8-)) and unique bond orders (<1.5). Our results extend the list of possible carbon states at extreme conditions.

Aslandukov, AndreyUniv Bayreuth, Germany (författare)
Yuan, LiangUniv Bayreuth, Germany (författare)
Laniel, DominiqueUniv Bayreuth, Germany (författare)
Khandarkhaeva, SaianaUniv Bayreuth, Germany (författare)
Fedotenko, TimofeyUniv Bayreuth, Germany (författare)
Steinle-Neumann, GerdUniv Bayreuth, Germany (författare)
Glazyrin, KonstantinDESY, Germany (författare)
Doubrovinckaia, NataliaLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany(Swepub:liu)natdo06 (författare)
Dubrovinsky, LeonidUniv Bayreuth, Germany (författare)
Univ Bayreuth, GermanyDESY, Germany (creator_code:org_t)

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

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