Crystal structures and luminescence properties of halocuprates with trimethylsulfonium cations†

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Dalton Transactions Pub Date : 2025-05-02 DOI:10.1039/D5DT00852B

Andrey A. Petrov, Luyi Chen, Mingming Li, Sergey A. Fateev, Andrey V. Petrov, Victor N. Khrustalev and Alexey B. Tarasov

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Abstract

We report the crystal structures, thermal stability, and luminescence properties of three trimethylsulfonium halocuprates: (TMS)Cu₂I₃, and two new bromide phases: (TMS)Cu₂Br₃ and (TMS)₂CuBr₃. (TMS)Cu₂I₃ and (TMS)Cu₂Br₃ are isostructural and contain double chains of edge-sharing [CuX₄] tetrahedra, whereas (TMS)₂CuBr₃ features isolated [CuBr₃]²⁻ triangular units. All compounds exhibit direct bandgaps and demonstrate photoluminescence at low temperature, with (TMS)Cu₂Br₃ demonstrating temperature-dependent dual emission behavior, observed for the first time among related hybrid halocuprates. Through comparative analysis of optical properties with structurally related halocuprates and DFT calculations, we elucidate the structure–property relationships governing the observed luminescence behavior of ACu₂X₃-type halocuprates.

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三甲基磺酸盐盐的晶体结构和发光性质

本文报道了三种卤化三甲基磺酸盐（TMS）Cu2I3和两种新溴化相（TMS）Cu2Br3和（TMS）2CuBr3的晶体结构、热稳定性和发光性能。（TMS）Cu2I3和（TMS）Cu2Br3是同构的，含有双链的边沿共享的[CuX4]四面体，而（TMS）2CuBr3具有孤立的[CuBr3]毒发展三角单位。所有化合物都表现出直接带隙，并在低温下表现出光致发光，其中（TMS）Cu2Br3表现出温度依赖的双发射行为，这在相关的杂化卤化物中是首次观察到。通过对比分析与结构相关的卤代盐的光学性质和DFT计算，我们阐明了控制acu2x3型卤代盐观测到的发光行为的结构-性质关系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.