Huang Hongyu, Li Na, Zhang Ruixin, Wang Xinmei, He Xianmeng, Wu Lei, Liu Lili, Jing Qun, Chen Zhaohui
Key Laboratory of Oil & Gas Fine Chemicals, Ministry of Education and Xinjiang Uyghur Autonomous Region, School of Chemical Engineering and Technology, Xinjiang University, Urumqi, 830017, China.
Key Laboratory of Solid State Physics and Devices, School of Physical Science and Technology, Xinjiang University, Urumqi, 830017, China.
Chemistry. 2023 Jun 19;29(34):e202300626. doi: 10.1002/chem.202300626. Epub 2023 May 2.
In the work, four new Sb-based phosphates, K (SbO ) (PO ) , Rb(SbO ) PO , Rb (SbO ) (PO ) and Cs (SbO ) (PO ) (H O) , were successfully synthesized by a high-temperature melt method. Among them, Rb(SbO ) PO and Rb (SbO ) (PO ) are the first reported examples of Rb-containing alkali metal Sb-based phosphates. They show three-dimensional (3D) frameworks composed of [Sb P O ] layer for K (SbO ) (PO ) and [Sb P O ] layer for Rb(SbO ) PO , and 2D lamellar structure composed of [Sb P O ] for Rb (SbO ) (PO ) and Cs (SbO ) (PO ) (H O) . A detailed structural comparison shows that the structure dimensions for them transfer from 1D to complex 3D framework with the increase of (Sb+P)/O ratio, which affects performances of the compounds. Optical property and energy band structure calculations were also carried out based on the density functional theory (DFT). The present study enriches the diversity of Sb-based phosphates and paves the way for further explore their optical properties in the future.
在这项工作中，通过高温熔融法成功合成了四种新型的 Sb 基磷酸盐：K(SbO)(PO)、Rb(SbO)PO、Rb(SbO)(PO)和 Cs(SbO)(PO)(H O)。其中，Rb(SbO)PO 和 Rb(SbO)(PO)是首次报道的含 Rb 的碱金属 Sb 基磷酸盐。它们分别由 [SbPO]层组成三维（3D）骨架和 [SbPO]层组成二维层状结构。详细的结构比较表明，随着(Sb+P)/O 比的增加，它们的结构尺寸从 1D 转变为复杂的 3D 骨架，这影响了化合物的性能。还基于密度泛函理论（DFT）进行了光学性质和能带结构计算。本研究丰富了 Sb 基磷酸盐的多样性，为未来进一步探索其光学性质铺平了道路。
