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Aromatic hexazine [N6]4− anion featured in the complex structure of the high-pressure potassium nitrogen compound K9N56
Univ Bayreuth, Germany; Univ Edinburgh, Scotland.ORCID iD: 0000-0002-6889-9820
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0003-0514-5084
Univ Bayreuth, Germany; Shandong Univ, Peoples R China.ORCID iD: 0000-0001-8861-8443
Univ Bayreuth, Germany.
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2023 (English)In: Nature Chemistry, ISSN 1755-4330, E-ISSN 1755-4349, Vol. 15, no 5, p. 641-646Article in journal (Refereed) Published
Abstract [en]

The recent high-pressure synthesis of pentazolates and the subsequent stabilization of the aromatic [N-5](-) anion at atmospheric pressure have had an immense impact on nitrogen chemistry. Other aromatic nitrogen species have also been actively sought, including the hexaazabenzene N-6 ring. Although a variety of configurations and geometries have been proposed based on ab initio calculations, one that stands out as a likely candidate is the aromatic hexazine anion [N-6](4-). Here we present the synthesis of this species, realized in the high-pressure potassium nitrogen compound K9N56 formed at high pressures (46 and 61 GPa) and high temperature (estimated to be above 2,000 K) by direct reaction between nitrogen and KN3 in a laser-heated diamond anvil cell. The complex structure of K9N56-composed of 520 atoms per unit cell-was solved based on synchrotron single-crystal X-ray diffraction and corroborated by density functional theory calculations. The observed hexazine anion [N-6](4-) is planar and proposed to be aromatic.

Place, publisher, year, edition, pages
NATURE PORTFOLIO , 2023. Vol. 15, no 5, p. 641-646
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-192227DOI: 10.1038/s41557-023-01148-7ISI: 000944103300001PubMedID: 36879075OAI: oai:DiVA.org:liu-192227DiVA, id: diva2:1741752
Funder
German Research Foundation (DFG), LA-4916/1-1German Research Foundation (DFG), DU393-9/2German Research Foundation (DFG), DU954-11/1German Research Foundation (DFG), DU393-9/2Swedish Research Council Formas, 2019-05600
Note

Funding: Alexander von Humboldt Foundation; Deutsche Forschungsgemeinschaft (DFG) [LA-4916/1-1, DU 954-11/1, DU 393-9/2, DU 393-13/1]; UKRI Future Leaders Fellowship [MR/V025724/1]; Federal Ministry of Education and Research, Germany (BMBF) [05K19WC1]; Swedish Research Council (VR) [2019-05600]; Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linkoeping University [2009 00971]; SeRC; Knut and Alice Wallenberg Foundation (Wallenberg Scholar grant) [KAW-2018.0194]

Available from: 2023-03-07 Created: 2023-03-07 Last updated: 2024-03-19Bibliographically approved

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Trybel, FlorianAbrikosov, Alexei I.Masood, Talha BinHotz, IngridAbrikosov, Igor A.Doubrovinckaia, Natalia

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Laniel, DominiqueTrybel, FlorianYin, YuqingAprilis, GeorgiosAbrikosov, Alexei I.Masood, Talha BinGlazyrin, KonstantinWright, JonathanHotz, IngridAbrikosov, Igor A.Dubrovinsky, LeonidDoubrovinckaia, Natalia
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