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  • Aslandukov, AndreyUniv Bayreuth, Germany (author)

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

  • Article/chapterEnglish2024

Publisher, publication year, extent ...

  • NATURE PORTFOLIO,2024
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:liu-202274
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-202274URI
  • https://doi.org/10.1038/s41467-024-46313-9DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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Classification

  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • Funding Agencies|National Science Foundation - Earth Sciences [EAR - 1634415]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; UKRI Future Leaders Fellowship [MR/V025724/1]; Deutsche Forschungsgemeinschaft (DFG) [DU 945/15-1, LA 4916/1-1, DU 954-11/1, DU 393-9/2, DU 393-13/1]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University [2009 00971]; Open Access Publishing Fund of the University of Bayreuth; Projekt DEAL
  • 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 and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Aslandukova, AlenaUniv Bayreuth, Germany (author)
  • Laniel, DominiqueUniv Edinburgh, Scotland (author)
  • Khandarkhaeva, SaianaUniv Bayreuth, Germany (author)
  • Yin, YuqingLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany(Swepub:liu)yuqyi17 (author)
  • Akbar, Fariia I.Univ Bayreuth, Germany (author)
  • Chariton, StellaUniv Chicago, IL 60637 USA (author)
  • Prakapenka, VitaliUniv Chicago, IL 60637 USA (author)
  • Bright, Eleanor LawrenceEuropean Synchrotron Radiat Facil, France (author)
  • Giacobbe, CarlottaEuropean Synchrotron Radiat Facil, France (author)
  • Wright, JonathanEuropean Synchrotron Radiat Facil, France (author)
  • Comboni, DavideEuropean Synchrotron Radiat Facil, France (author)
  • Hanfland, MichaelEuropean Synchrotron Radiat Facil, France (author)
  • Doubrovinckaia, NataliaLinköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Univ Bayreuth, Germany(Swepub:liu)natdo06 (author)
  • Dubrovinsky, LeonidUniv Bayreuth, Germany (author)
  • Univ Bayreuth, GermanyUniv Edinburgh, Scotland (creator_code:org_t)

Related titles

  • In:Nature Communications: NATURE PORTFOLIO15:12041-1723

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