Rational Design and Synthesis of a Deep-Ultraviolet Nonlinear Optical

Mar 13, 2019 - First-principles calculations confirm the deep-UV absorption edge and reveal that ZnO4F plays an essential role in the NLO properties...
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Article Cite This: Inorg. Chem. 2019, 58, 4508−4514

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Rational Design and Synthesis of a Deep-Ultraviolet Nonlinear Optical Fluorinated Orthophosphate: BaZn(PO4)F Xia-Yan Tang,† Jin-Xiao Mi,† Rong-Chuan Zhuang,‡ Shuai-Hua Wang,# Shao-Fan Wu,# Yuanming Pan,§ and Ya-Xi Huang*,†

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Fujian Key Laboratory of Advanced Materials (Xiamen University), Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen 361005, China ‡ State Key Laboratory of Comprehensive Utilization of Low-Grade Refractory Gold Ores, Shanghang 364200, China # Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China § Department of Geological Sciences, University of Saskatchewan, 114 Science Place, Saskatoon, SK S7N 5E2, Canada S Supporting Information *

ABSTRACT: Rational design and tailored synthesis of noncentrosymmetric compounds with nonlinear optical (NLO) properties, especially in the deep-ultraviolet (deepUV) region, remains a great challenge. Herein, we report on the development of a modified fluoro-solvo-hydrothermal method with two additive reagents (trimethylamine and NaF solution) as the solvents, using BaFe(PO4)(OH) (P212121) as the prototype, for the rational design and tailored synthesis of the first deep-UV fluorinated orthophosphate, BaZn(PO4)F. It crystallizes in the polar space group Pna21 and exhibits transparency down to deep-UV region (