Chen Yi-Gang, Xing Mei-Ling, Liu Peng-Fei, Guo Yao, Yang Nan, Zhang Xian-Ming
School of Chemistry & Material Science, Shanxi Normal University , Linfen, Shanxi 041004, China.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences , Fuzhou, Fujian 350002, People's Republic of China.
Inorg Chem. 2017 Jan 17;56(2):845-851. doi: 10.1021/acs.inorgchem.6b02303. Epub 2017 Jan 3.
Two new phosphates-CsMg(PO) (CMP) and CsMgZn(PO) (CMZP)-have been obtained, using high-temperature molten methods. Crystals of CMP with the polar P2 space group display a new three-dimensional (3D) anionic framework possessing two one-dimensional (1D) [PO] chains that are interconnected by isolated MgO octahedra, while CMZP with centrosymmetric monoclinic space group P2/c possesses a new [MgZnPO] structure unit consisting of two isolated PO dimers, one ZnO, and two disordered Mg/ZnO 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 polyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored.
通过高温熔融法获得了两种新型磷酸盐——CsMg(PO)（CMP）和CsMgZn(PO)（CMZP）。具有极性P2空间群的CMP晶体展现出一种新的三维（3D）阴离子骨架，该骨架具有两条通过孤立的MgO八面体相互连接的一维（1D）[PO]链，而具有中心对称单斜空间群P2/c的CMZP拥有一个新的[MgZnPO]结构单元，该单元由两个孤立的PO二聚体、一个ZnO和两个无序的Mg/ZnO四面体单元组成。具有深紫外透明度（低于190 nm）的极性磷酸盐CMP显示出较弱的二次谐波产生（SHG）响应（0.1×KDP），偶极矩分析表明，这种较弱的SHG响应主要源于CsO多面体的严重畸变。还探索了一些相关性质，如光学性质、热稳定性以及基于密度泛函理论的能带结构。
