Aslandukov Andrey, Aslandukova Alena, Laniel Dominique, Khandarkhaeva Saiana, Yin Yuqing, Akbar Fariia I, Chariton Stella, Prakapenka Vitali, Bright Eleanor Lawrence, Giacobbe Carlotta, Wright Jonathan, Comboni Davide, Hanfland Michael, Dubrovinskaia Natalia, Dubrovinsky Leonid
Bavarian Research Institute of Experimental Geochemistry and Geophysics (BGI), University of Bayreuth, 95440, Bayreuth, Germany.
Material Physics and Technology at Extreme Conditions, Laboratory of Crystallography, University of Bayreuth, 95440, Bayreuth, Germany.
Nat Commun. 2024 Mar 12;15(1):2244. doi: 10.1038/s41467-024-46313-9.
Nitrogen catenation under high pressure leads to the formation of polynitrogen compounds with potentially unique properties. The exploration of the entire spectrum of poly- and oligo-nitrogen moieties is still in its earliest stages. Here, we report on four novel scandium nitrides, ScN, ScN, ScN and ScN, synthesized by direct reaction between yttrium and nitrogen at 78-125 GPa and 2500 K in laser-heated diamond anvil cells. High-pressure synchrotron single-crystal X-ray diffraction reveals that in the crystal structures of the nitrogen-rich ScN, ScN and ScN phases nitrogen is catenated forming previously unknown N and N units and anionic corrugated 2D-polynitrogen layers consisting of fused N rings. Density functional theory calculations, confirming the dynamical stability of the synthesized compounds, show that ScN and ScN possess an anion-driven metallicity, while ScN is an indirect semiconductor. ScN, ScN, and ScN solids are promising high-energy-density materials with calculated volumetric energy density, detonation velocity, and detonation pressure higher than those of TNT.
高压下的氮键合导致形成具有潜在独特性质的多氮化合物。对多氮和寡氮部分的整个光谱的探索仍处于早期阶段。在此，我们报告了四种新型氮化钪，ScN、ScN、ScN和ScN，它们是通过在激光加热金刚石砧盒中钇与氮在78 - 125 GPa和2500 K下直接反应合成的。高压同步辐射单晶X射线衍射表明，在富氮的ScN、ScN和ScN相的晶体结构中，氮键合形成了以前未知的N和N单元以及由稠合N环组成的阴离子波纹二维多氮层。密度泛函理论计算证实了合成化合物的动力学稳定性，结果表明ScN和ScN具有阴离子驱动的金属性，而ScN是间接半导体。ScN、ScN和ScN固体是有前景的高能量密度材料，计算得到的体积能量密度、爆速和爆压高于TNT。
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