From Cs8Sb4Nb5O5F35 to Cs6Sb4Mo3O5F26: The first noncentrosymmetric fluoroantimonite with d0 transition metal 2023.100016-Chinese Journal of Structural Chemistry

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Accurate design and synthesis of nonlinear optical crystals employing KBe₂BO₃F₂ as structural template
Tao Ouyang, Yaoguo Shen*, Sangen Zhao

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From Cs₈Sb₄Nb₅O₅F₃₅ to Cs₆Sb₄Mo₃O₅F₂₆: The first noncentrosymmetric fluoroantimonite with d⁰ transition metal

Jia-Hang Wu, Bo Zhang, Ting-Kun Jiang, Fang Kong*, Jiang-Gao Mao

Cite this article: Chin. J. Struct. Chem., 2023, 42: 100016 DOI: 10.1016/j.cjsc.2023.100016

Publication date: January 15, 2023

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ABSTRACT

Two new d⁰ TM fluoroantimonites, namely, Cs₈Sb₄Nb₅O₅F₃₅ and Cs₆Sb₄Mo₃O₅F₂₆, have been synthesized by hydrothermal reactions. Cs₈Sb₄Nb₅O₅F₃₅ features a new 0D CS structure formed by Nb₂Sb and NbSb₂ trinuclear clusters. When the d⁰ TM Nb⁵⁺ was changed to Mo⁶⁺, a new NCS compound, Cs₆Sb₄Mo₃O₅F₂₆, was obtained. It exhibits a novel 2D layered structure composed of 2D molybdenum antimonitelayers separated by isolated Sb(4)F₃ groups and cesium cations, and is the first example of NCS d⁰ TM fluoroantimonate. SHG measurements revealed that Cs₆Sb₄Mo₃O₅F₂₆ is a phase-matchable NLO material with SHG response of about 0.72 times that of KDP. The LIDT of Cs₆Sb₄Mo₃O₅F₂₆ was evaluated to be 133.5 MW/cm², about 33.4 times that of AGS. This work indicated that d⁰ TM fluoroantimonate is a promising NLO material system.

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