title: Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18and Centrosymmetric Cs2MgZn2(P2O7)2.
abstract: 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 P21space group display a new three-dimensional (3D) anionic framework possessing two one-dimensional (1D) [PO3]∞chains that are interconnected by isolated MgO6octahedra, while CMZP with centrosymmetric monoclinic space group P21/c possesses a new [MgZn2P4O20]14-structure unit consisting of two isolated P2O7dimers, one ZnO4, and two disordered Mg/ZnO4tetrahedral 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 CsOnpolyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored.
authors.affiliation: School of Chemistry & Material Science, Shanxi Normal University , Linfen, Shanxi 041004, China.
authors.forename: Yi-Gang
authors.initials: YG
authors.lastname: Chen
authors.affiliation: School of Chemistry & Material Science, Shanxi Normal University , Linfen, Shanxi 041004, China.
authors.forename: Mei-Ling
authors.initials: ML
authors.lastname: Xing
authors.affiliation: 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.
authors.forename: Peng-Fei
authors.initials: PF
authors.lastname: Liu
authors.affiliation: Department of Chemistry and Environmental Engineering, Anyang Institute of Technology , Anyang 455000, China.
authors.forename: Yao
authors.initials: Y
authors.lastname: Guo
authors.affiliation: School of Chemistry & Material Science, Shanxi Normal University , Linfen, Shanxi 041004, China.
authors.forename: Nan
authors.initials: N
authors.lastname: Yang
authors.affiliation: School of Chemistry & Material Science, Shanxi Normal University , Linfen, Shanxi 041004, China.
authors.forename: Xian-Ming
authors.identifier: http://orcid.org/0000-0002-8809-3402
authors.initials: XM
authors.lastname: Zhang