论文标题
揭示氮的磷至Megabar制度：alpha-p3n5，delta-p3n5和pn2的合成
Revealing Phosphorus Nitrides up to the Megabar Regime: Synthesis of alpha-P3N5, delta-P3N5 and PN2
论文作者
论文摘要
非金属硝酸盐是一个令人兴奋的化学领域，具有大量可以具有出色材料特性的化合物。这种特征依赖于最大化强共价键的数量，而交联的XN6 Octahedra框架特别有趣。在这项研究中，在激光加热的钻石砧细胞中研究了磷氮系统，最高为137 GPA，并通过单晶X射线衍射，拉曼镜头测量和密度函数理论计算，合成了三个先前未观察到的阶段。发现Delta-P3N5和PN2分别以72和134 GPA形成，并且均具有迄今难以捉摸的PN6单元的密集3D网络。这两者是超压缩的，对于Delta-P3N5，具有K0 = 322 GPA的大量模量，PN2的K0 = 339 GPA。在低于7 GPA的减压下，Delta-P3N5经历了一种新型的Alpha'-P3N5实心，在环境条件下稳定，该固体在环境条件下具有基于PN4 Tetrahedra的独特结构类型。 Alpha'-P3N5的形成强调了可以通过高压形成的相位探索相位空间，否则可以探索无法访问的相位空间。
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with crosslinked XN6 octahedra frameworks being particularly intriguing. In this study, the phosphorus-nitrogen system was studied up to 137 GPa in laser-heated diamond anvil cells and three previously unobserved phases were synthesized and characterized by single-crystal X-ray diffraction, Raman spectroscopy measurements and density functional theory calculations. Delta-P3N5 and PN2 were found to form at 72 and 134 GPa, respectively, and both feature dense 3D networks of the so far elusive PN6 units. The two are ultra-incompressible, having a bulk modulus of K0 = 322 GPa for delta-P3N5 and K0 = 339 GPa for PN2. Upon decompression below 7 GPa, delta-P3N5 undergoes a transformation into a novel alpha'-P3N5 solid, stable at ambient conditions, that has a unique structure type based on PN4 tetrahedra. The formation of alpha'-P3N5 underlines that a phase space otherwise inaccessible can be explored through high-pressure formed phases.
