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Structure determination of ζ-N₂ from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen

Title data

Laniel, Dominique ; Trybel, Florian ; Aslandukov, Andrii ; Spender, James ; Ranieri, Umbertoluca ; Fedotenko, Timofey ; Glazyrin, Konstantin ; Bright, Eleanor Lawrence ; Chariton, Stella ; Prakapenka, Vitali B. ; Abrikosov, Igor A. ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
Structure determination of ζ-N₂ from single-crystal X-ray diffraction and theoretical suggestion for the formation of amorphous nitrogen.
In: Nature Communications. Vol. 14 (2023) . - 6207.
ISSN 2041-1723
DOI: https://doi.org/10.1038/s41467-023-41968-2

Official URL: Volltext

Abstract in another language

The allotropy of solid molecular nitrogen is the consequence of a complex interplay between fundamental intermolecular as well as intramolecular interactions. Understanding the underlying physical mechanisms hinges on knowledge of the crystal structures of these molecular phases. That is especially true for ζ-N2, key to shed light on nitrogen’s polymerization. Here, we perform single-crystal X-ray diffraction on laser-heated N2 samples at 54, 63, 70 and 86 GPa and solve and refine the hitherto unknown structure of ζ-N2. In its monoclinic unit cell (space group C2/c), 16 N2 molecules are arranged in a configuration similar to that of ε-N2. The structure model provides an explanation for the previously identified Raman and infrared lattice and vibrational modes of ζ-N2. Density functional theory calculations give an insight into the gradual delocalization of electronic density from intramolecular bonds to intermolecular space and suggest a possible pathway towards nitrogen’s polymerization.

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
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 13 Feb 2024 07:15
Last Modified: 13 Feb 2024 07:15
URI: https://eref.uni-bayreuth.de/id/eprint/88531