Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18 and Centrosymmetric Cs2MgZn2(P2O7)2

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• 作者：Yi-Gang Chen ; Mei-Ling Xing ; Peng-Fei Liu ; Yao Guo ; Nan Yang ; Xian-Ming Zhang
• 刊名：Inorganic Chemistry
• 出版年：2017
• 出版时间：January 17, 2017
• 年：2017
• 卷：56
• 期：2
• 页码：845-851
• 全文大小：496K
• ISSN：1520-510X

文摘

Two new phosphates—Cs<sub>6sub>Mg<sub>6sub>(PO<sub>3sub>)<sub>18sub> (CMP) and Cs<sub>2sub>MgZn<sub>2sub>(P<sub>2sub>O<sub>7sub>)<sub>2sub> (CMZP)—have been obtained, using high-temperature molten methods. Crystals of CMP with the polar P2<sub>1sub> space group display a new three-dimensional (3D) anionic framework possessing two one-dimensional (1D) [PO<sub>3sub>]<sub>∞sub> chains that are interconnected by isolated MgO<sub>6sub> octahedra, while CMZP with centrosymmetric monoclinic space group P2<sub>1sub>/c possesses a new [MgZn<sub>2sub>P<sub>4sub>O<sub>20sub>]<sup>14–sup> structure unit consisting of two isolated P<sub>2sub>O<sub>7sub> dimers, one ZnO<sub>4sub>, and two disordered Mg/ZnO<sub>4sub> tetrahedral units. The polar phosphate CMP with deep-UV transparency (below 190 nm) shows weak second harmonic generation (SHG) response (0.1 × KDP), and the dipole moment analysis suggests that the weak SHG response mostly originates from much distorted CsO<sub>nsub> polyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored.