From CsKTaF7 to CsNaTaF7: Alkali Metal Cations Regulation to Generate SHG Activity. Issue 53 (3rd August 2022)

• Record Type: Journal Article
• Authors: Tang, Ru‐Ling; Lian, Xin; Li, Xiao‐Hui; Huai, Lei; Liu, Wenlong; Guo, Sheng‐Ping
• Is Part Of: Chemistry. Volume 28:Issue 53(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-08-03
• Subjects: alkali metal cations -- crystal structures -- d0 transition-metal fluorides -- noncentrosymmetric structure -- second-order nonlinear optical; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.202201588
• Languages: English
• ISSNs: 0947-6539

Abstract

Abstract: Inorganic metal halides play important roles in wide range of areas including fluorescence, X‐ray detection, and nonlinear‐optics. Herein, two new mixed alkali metal tantalum fluorides, CsKTaF7 and CsNaTaF7, have been obtained based on the strategy of cations regulation in A2 MF7 (A represents monovalent cations and M is d 0 transition‐metal cation) system by a conventional hydrothermal route. CsKTaF7 crystallizes in the centric Pnma space group, while CsNaTaF7 crystallizes in the polar Cmc 21 space group and exhibits moderate and phase‐matchable NLO activity. Both halides possess large optical band gaps above 5.0 eV. The crystal structure evolution, optical properties, and detailed theory calculations of these two halides were elucidated in this work. Abstract : Two new mixed‐alkali metal tantalum fluorides CsATaF7 (A=K, Na) were synthesized by hydrothermal reactions based on the parent compounds A2 MF7 (A=monovalent cations and M‐d 0 transition‐metal cation). Interesting structure transformation for β‐K2 TaF7, CsKTaF7, and CsNaTaF7 are induced via alkali metal cation regulations. Among them, CsNaTaF7 crystallizes in polar structure and own moderate SHG effect.