Stabilization of N₆ and N₈ anionic units and 2D polynitrogen layers in high-pressure scandium polynitrides

Title data

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. Vol. 15 (2024) . - 2244.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-024-46313-9

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Abstract in another language

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.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	18 Mar 2024 10:26
Last Modified:	18 Mar 2024 10:26
URI:	https://eref.uni-bayreuth.de/id/eprint/88893