Two Phosphates: Noncentrosymmetric Cs<sub>6</sub>Mg<sub>6</sub>(PO<sub>3</sub>)<sub>18</sub> and Centrosymmetric Cs<sub>2</sub>MgZn<sub>2</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>
Yi-Gang Chen (3610457)Mei-Ling Xing (3610454)Peng-Fei Liu (1415866)Yao Guo (505583)Nan Yang (305078)Xian-Ming Zhang (1374327)
Abstract
Two new phosphatesCs<sub>6</sub>Mg<sub>6</sub>(PO<sub>3</sub>)<sub>18</sub> (CMP) and Cs<sub>2</sub>MgZn<sub>2</sub>(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub> (CMZP)have\nbeen obtained, using\nhigh-temperature molten methods. Crystals of CMP with the polar <i>P</i>2<sub>1</sub> space group display a new three-dimensional\n(3D) anionic framework possessing two one-dimensional (1D) [PO<sub>3</sub>]<sub>∞</sub> chains that are interconnected by isolated\nMgO<sub>6</sub> octahedra, while CMZP with centrosymmetric monoclinic\nspace group <i>P</i>2<sub>1</sub>/<i>c</i> possesses\na new [MgZn<sub>2</sub>P<sub>4</sub>O<sub>20</sub>]<sup>14–</sup> structure unit consisting of two isolated P<sub>2</sub>O<sub>7</sub> dimers, one ZnO<sub>4</sub>, and two disordered Mg/ZnO<sub>4</sub> tetrahedral units. The polar phosphate CMP with deep-UV transparency\n(below 190 nm) shows weak second harmonic generation (SHG) response\n(0.1 × KDP), and the dipole moment analysis suggests that the\nweak SHG response mostly originates from much distorted CsO<sub><i>n</i></sub> polyhedron. Some related properties, such as optics,\nthermostability, and band structure derived from density functional\ntheory, were explored.
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