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High-Pressure Yttrium Nitride, Y5N14, Featuring Three Distinct Types of Nitrogen Dimers
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
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2021 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 125, no 32, p. 18077-18084Article in journal (Refereed) Published
Abstract [en]

Yttrium nitride, Y5N14, was synthesized by direct reaction between yttrium and nitrogen at similar to 50 GPa and similar to 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 [N-2](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 similar to 10 GPa, was found to be uncommonly high for dinitrides containing +3 cations (the bulk modulus K-0 = 137(6) GPa).

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2021. Vol. 125, no 32, p. 18077-18084
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-178947DOI: 10.1021/acs.jpcc.1c06210ISI: 000687714800049OAI: oai:DiVA.org:liu-178947DiVA, id: diva2:1591417
Note

Funding Agencies|Alexander von Humboldt FoundationAlexander von Humboldt Foundation; Deutsche Forschungsgemeinschaft (DFG)German Research Foundation (DFG) [DU 954-11/1, DU 393-9/2, DU 393-13/1, STE1105-13/2]; Federal Ministry of Education and Research, Germany (BMBF)Federal Ministry of Education & Research (BMBF) [05K19WC1]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2021-09-06 Created: 2021-09-06 Last updated: 2021-09-06

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