Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa

Titelangaben

Aslandukov, Andrii ; Trybel, Florian ; Aslandukova, Alena ; Laniel, Dominique ; Fedotenko, Timofey ; Khandarkhaeva, Saiana ; Aprilis, Georgios ; Giacobbe, Carlotta ; Lawrence Bright, Eleanor ; Abrikosov, Igor A. ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Anionic N₁₈ Macrocycles and a Polynitrogen Double Helix in Novel Yttrium Polynitrides YN₆ and Y₂N₁₁ at 100 GPa.
In: Angewandte Chemie International Edition. Bd. 61 (2022) Heft 34 . - No. e202207469.
ISSN 1521-3773
DOI der Verlagsversion: https://doi.org/10.1002/anie.202207469

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Abstract

Two novel yttrium nitrides, YN₆ and Y₂N₁₁, were synthesized by direct reaction between yttrium and nitrogen at 100 GPa and 3000 K in a laser-heated diamond anvil cell. High-pressure synchrotron single-crystal X-ray diffraction revealed that the crystal structures of YN₆ and Y₂N₁₁ feature a unique organization of nitrogen atoms—a previously unknown anionic N₁₈ macrocycle and a polynitrogen double helix, respectively. Density functional theory calculations, confirming the dynamical stability of the YN₆ and Y₂N₁₁compounds, show an anion-driven metallicity, explaining the unusual bond orders in the polynitrogen units. As the charge state of the polynitrogen double helix in Y₂N₁₁ is different from that previously found in Hf₂N₁₁ and because N₁₈ macrocycles have never been predicted or observed, their discovery significantly extends the chemistry of polynitrides.