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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>

DOI

55

Citations

57

References

2017

Year

Yi-Gang Chen, Meiling Xing, Pengfei Liu, Yao Guo, Nan Yang, Xian‐Ming Zhang
Inorganic Chemistry

Abstract

Two new phosphates-Cs<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 been obtained, using high-temperature molten methods. Crystals of CMP with the polar P2<sub>1</sub> space group display a new three-dimensional (3D) anionic framework possessing two one-dimensional (1D) [PO<sub>3</sub>]<sub>∞</sub> chains that are interconnected by isolated MgO<sub>6</sub> octahedra, while CMZP with centrosymmetric monoclinic space group P2<sub>1</sub>/c possesses a 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 (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<sub>n</sub> polyhedron. Some related properties, such as optics, thermostability, and band structure derived from density functional theory, were explored.

References

YearCitations

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