Two Phosphates: Noncentrosymmetric Cs6Mg6(PO3)18 and Centrosymmetric Cs2MgZn2(P2O7)2
| Autor: | Yi-Gang Chen, Mei-Ling Xing, Peng-Fei Liu, Nan Yang, Xian-Ming Zhang, Yao Guo |
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| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Second-harmonic generation 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Inorganic Chemistry Dipole Crystallography Octahedron Tetrahedron Polar Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Electronic band structure Monoclinic crystal system |
| Zdroj: | Inorganic Chemistry. 56:845-851 |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/acs.inorgchem.6b02303 |
| Popis: | 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 CsOn polyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored. |
| Databáze: | OpenAIRE |
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