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Aslandukov, Andrii ; Aslandukova, Alena ; Laniel, Dominique ; Khandarkhaeva, Saiana ; Yin, Yuqing ; Akbar, Fariia Iasmin ; Chariton, Stella ; Prakapenka, Vitali ; Bright, Eleanor Lawrence ; Giacobbe, Carlotta ; Wright, Jonathan ; Comboni, Davide ; Hanfland, Michael ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
Stabilization of N₆ and N₈ anionic units and 2D polynitrogen layers in high-pressure scandium polynitrides.
In: Nature Communications.
Bd. 15
(2024)
.
- 2244.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-024-46313-9
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| Projekttitel: |
Offizieller Projekttitel Projekt-ID Entschlüsselung der exotischen Chemie von Hochdruck-Stickstoffverbindungen 456543021 Hochdrucksynthese neuartiger Stickstoff (N)-Halogen (Hal)-Verbindungen: binäre N-Hal und ternäre H-N-Hal (Hal = F, Cl, Br, I) 526080028 FOR 2440: Materie im Inneren von Planeten - Hochdruck-, Planeten- und Plasmaphysik 280637173 FOR 2125: "Structures, properties and reactions of carbonates at high temperatures and pressures" 242495784 Grundlegendes Verständnis der Elektronenübergänge in Metallen und Legierungen der Platingruppe durch Hochdruckexperimente und ab initio Theorien 338621729 Open Access Publizieren Ohne Angabe |
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| Projektfinanzierung: |
Deutsche Forschungsgemeinschaft |
Abstract
Nitrogen catenation under high pressure leads to the formation of polynitrogen compounds with potentially unique properties. The exploration of the entire spectrum of poly- and oligo-nitrogen moieties is still in its earliest stages. Here, we report on four novel scandium nitrides, Sc2N6, Sc2N8, ScN5, and Sc4N3, synthesized by direct reaction between yttrium and nitrogen at 78-125 GPa and 2500 K in laser-heated diamond anvil cells. High-pressure synchrotron single-crystal X-ray diffraction reveals that in the crystal structures of the nitrogen-rich Sc2N6, Sc2N8, and ScN5 phases nitrogen is catenated forming previously unknown N66− and N86− units and anionic corrugated 2D-polynitrogen layers consisting of fused N12 rings. Density functional theory calculations, confirming the dynamical stability of the synthesized compounds, show that Sc2N6 and Sc2N8 possess an anion-driven metallicity, while ScN5 is an indirect semiconductor. Sc2N6, Sc2N8, and ScN5 solids are promising high-energy-density materials with calculated volumetric energy density, detonation velocity, and detonation pressure higher than those of TNT.