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

Doubrovinckaia, Natalia (author): Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany

(creator_code:org_t)

AMER PHYSICAL SOC, 2021
2021
English.
In: Physical Review Letters. - : AMER PHYSICAL SOC. - 0031-9007 .- 1079-7114. ; 127:13

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

By the author/editor: Aslandukova, Ale ...; Aslandukov, Andr ...; Yuan, Liang; Laniel, Dominiqu ...; Khandarkhaeva, S ...; Fedotenko, Timof ...; show more...; Steinle-Neumann, ...; Glazyrin, Konsta ...; Doubrovinckaia, ...; Dubrovinsky, Leo ...; show less...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Inorganic Chemis ...

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