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Stabilization of N6...
Stabilization of N6 and N8 anionic units and 2D polynitrogen layers in high-pressure scandium polynitrides
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- Aslandukov, Andrey (author)
- Univ Bayreuth, Germany
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- Aslandukova, Alena (author)
- Univ Bayreuth, Germany
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- Laniel, Dominique (author)
- Univ Edinburgh, Scotland
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- Khandarkhaeva, Saiana (author)
- Univ Bayreuth, Germany
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- Yin, Yuqing (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany
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- Akbar, Fariia I. (author)
- Univ Bayreuth, Germany
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- Chariton, Stella (author)
- Univ Chicago, IL 60637 USA
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- Prakapenka, Vitali (author)
- Univ Chicago, IL 60637 USA
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- Bright, Eleanor Lawrence (author)
- European Synchrotron Radiat Facil, France
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- Giacobbe, Carlotta (author)
- European Synchrotron Radiat Facil, France
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- Wright, Jonathan (author)
- European Synchrotron Radiat Facil, France
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- Comboni, Davide (author)
- European Synchrotron Radiat Facil, France
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- Hanfland, Michael (author)
- European Synchrotron Radiat Facil, France
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- Doubrovinckaia, Natalia (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany
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- Dubrovinsky, Leonid (author)
- Univ Bayreuth, Germany
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(creator_code:org_t)
- NATURE PORTFOLIO, 2024
- 2024
- English.
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In: Nature Communications. - : NATURE PORTFOLIO. - 2041-1723. ; 15:1
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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 N-6(6)- and N-8(6)- units and infinity 2(N-5(3-)) anionic corrugated 2D-polynitrogen layers consisting of fused N-12 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Aslandukov, Andr ...
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Aslandukova, Ale ...
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Laniel, Dominiqu ...
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Khandarkhaeva, S ...
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Yin, Yuqing
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Akbar, Fariia I.
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show more...
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Chariton, Stella
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Prakapenka, Vita ...
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Bright, Eleanor ...
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Giacobbe, Carlot ...
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Wright, Jonathan
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Comboni, Davide
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Hanfland, Michae ...
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Doubrovinckaia, ...
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Dubrovinsky, Leo ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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Linköping University