Syntheses, structures and characterization of noncentrosymmetric MZnPO4 (M = K, NH4)†

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Dalton Transactions Pub Date : 2024-11-07 DOI:10.1039/D4DT02530J

Jiawei Zhao, Wei Wei, Meihui Chen, Yanna Chen and Donghai An

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Abstract

Two phosphates, KZnPO₄ and NH₄ZnPO₄, were successfully synthesized using a solid-state reaction method and characterized via single-crystal X-ray diffraction. Both of their structures feature a three-way skeleton composed of isolated PO₄ and ZnO₄ tetrahedra, with K⁺/NH₄⁺ cations occupying the spaces within the frameworks to balance charges. These compounds are isostructural and crystallize in the noncentrosymmetric P6₃ space group. Their structures were compared, revealing that non-centrosymmetric (NCS) KZnPO₄ and NH₄ZnPO₄ exhibit second harmonic generation (SHG) responses of 0.4 × KDP and 1 × KDP, respectively. Furthermore, by combining the electronic structure and SHG density calculations, we examined the effects of ZnO₄ tetrahedra on the SHG response of KZnPO₄ and NH₄ZnPO₄.

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非半对称性 MZnPO4（M = K、NH4）的合成、结构和表征。

我们采用固态反应方法成功合成了 KZnPO4 和 NH4ZnPO4 这两种磷酸盐，并通过单晶 X 射线衍射对其进行了表征。这两种化合物的结构都具有三向骨架，由孤立的 PO4 和 ZnO4 四面体组成，K+/NH4+ 阳离子占据框架内的空间以平衡电荷。这些化合物结构相同，在非中心对称的 P63 空间群中结晶。对它们的结构进行比较后发现，非中心对称（NCS）KZnPO4 和 NH4ZnPO4 的二次谐波发生（SHG）响应分别为 0.4 × KDP 和 1 × KDP。此外，通过结合电子结构和 SHG 密度计算，我们研究了 ZnO4 四面体对 KZnPO4 和 NH4ZnPO4 SHG 响应的影响。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.