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

被引：17

作者：

Aslandukov, Andrey ^{[2
]}

Aslandukova, Alena ^{[1
]}

Laniel, Dominique ^{[2
]}

Koemets, Iuliia ^{[1
]}

Fedotenko, Timofey ^{[2
]}

Yuan, Liang ^{[1
]}

Steinle-Neumann, Gerd ^{[1
]}

Glazyrin, Konstantin ^{[3
]}

Hanfland, Michael ^{[4
]}

Dubrovinsky, Leonid ^{[1
]}

Dubrovinskaia, Natalia ^{[2
,5
]}

机构：

[1] Univ Bayreuth, Bavarian Res Inst Expt Geochem & Geophys BGI, D-95440 Bayreuth, Germany

[2] Univ Bayreuth, Crystallog Lab, Mat Phys & Technol Extreme Condit, D-95440 Bayreuth, Germany

[3] Deutsch Elekt Synchrotron, Photon Sci, D-22607 Hamburg, Germany

[4] European Synchrotron Radiat Facil, BP 220, F-38043 Grenoble, France

[5] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2021年 / 125卷 / 32期

关键词：

TOTAL-ENERGY CALCULATIONS; X-RAY-DIFFRACTION; PREDICTION; PERNITRIDE; PLATINUM; CRYSTAL; PHASE; IRON;

D O I：

10.1021/acs.jpcc.1c06210

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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).

引用

页码：18077 / 18084

页数：8

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