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—Cs₆Mg₆(PO₃)₁₈ (CMP) and Cs₂MgZn₂(P₂O₇)₂ (CMZP)—have been obtained, using high-temperature molten methods. Crystals of CMP with the polar P2₁ space group display a new three-dimensional (3D) anionic framework possessing two one-dimensional (1D) [PO₃]_∞ chains that are interconnected by isolated MgO₆ octahedra, while CMZP with centrosymmetric monoclinic space group P2₁/c possesses a new [MgZn₂P₄O₂₀]^14– structure unit consisting of two isolated P₂O₇ dimers, one ZnO₄, and two disordered Mg/ZnO₄ 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_n polyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored.