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High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers

Title data

Aslandukov, Andrii ; Aslandukova, Alena ; Laniel, Dominique ; Koemets, Iuliia ; Fedotenko, Timofey ; Yuan, Liang ; Steinle-Neumann, Gerd ; Glazyrin, Konstantin ; Hanfland, Michael ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia:
High-Pressure Yttrium Nitride, Y₅N₁₄, Featuring Three Distinct Types of Nitrogen Dimers.
In: The Journal of Physical Chemistry C. Vol. 125 (2021) Issue 32 . - pp. 18077-18084.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.1c06210

Project information

Project financing: Alexander von Humboldt-Stiftung
Deutsche Forschungsgemeinschaft

Abstract in another language

Yttrium nitride, Y5N14, was synthesized by direct reaction between yttrium and nitrogen at ∼50 GPa and ∼2000 K in a laser-heated diamond anvil cell. High-pressure single-crystal X-ray diffraction revealed that the crystal structure of Y5N14 (space group P4/mbm) contains three distinct types of nitrogen dimers. Crystal chemical analysis and ab initio calculations demonstrated that the dimers [N2]x− are crystallographically and chemically nonequivalent and possess distinct noninteger formal charges (x) that make Y5N14 unique among known compounds. Theoretical computations showed that Y5N14 has an anion-driven metallicity, with the filled part of its conduction band formed by nitrogen p-states. The compressibility of Y5N14, determined on decompression down to ∼10 GPa, was found to be uncommonly high for dinitrides containing +3 cations (the bulk modulus K0 = 137(6) GPa).Yttrium nitride, Y5N14, was synthesized by direct reaction between yttrium and nitrogen at ∼50 GPa and ∼2000 K in a laser-heated diamond anvil cell. High-pressure single-crystal X-ray diffraction revealed that the crystal structure of Y5N14 (space group P4/mbm) contains three distinct types of nitrogen dimers. Crystal chemical analysis and ab initio calculations demonstrated that the dimers [N2]x− are crystallographically and chemically nonequivalent and possess distinct noninteger formal charges (x) that make Y5N14 unique among known compounds. Theoretical computations showed that Y5N14 has an anion-driven metallicity, with the filled part of its conduction band formed by nitrogen p-states. The compressibility of Y5N14, determined on decompression down to ∼10 GPa, was found to be uncommonly high for dinitrides containing +3 cations (the bulk modulus K0 = 137(6) GPa).

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: 21 Dec 2021 08:49
Last Modified: 17 Jan 2022 13:09
URI: https://eref.uni-bayreuth.de/id/eprint/68201