Mechanochemical synthesis and structural characterization of the I2-II-IV-VI4 quaternary chalcogenide Ag2CdGeSe4

Zeitschrift für Naturforschung B Pub Date : 2024-04-29 DOI:10.1515/znb-2023-0113

Kevin D. Profita, Thomas Bredow, Eva M. Heppke

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Abstract

Ag2CdGeSe4 – a I2-II-IV-VI4 quaternary chalcogenide – was synthesized by a mechanochemical synthesis route with a subsequent annealing step inside of a glass ampoule. Detailed analysis and structural investigation using X-ray powder diffraction (PXRD) indicate that Ag2CdGeSe4 crystallizes in the wurtzstannite-type structure with space group Pmn21. For Rietveld refinements, all cubic diamond/sphalerite- and hexagonal diamond/wurtzite-related structure types including all subgroups of the wurtzstannite-type structure were considered. Quantum-chemical calculations were carried out at density-functional theory (DFT) level. The results do not allow an unambiguous verification of the experimentally observed Ag2CdGeSe4 type, due to the small energy differences between the structures. Comparison of calculated and measured UV/Vis data, however, support the results of the Rietveld refinement.

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I2-II-IV-VI4四元砷化镓 Ag2CdGeSe4 的机械化学合成与结构表征

Ag2CdGeSe4是一种I2-II-IV-VI4四元瑀，是通过机械化学合成路线合成的，随后在玻璃安瓿瓶中进行了退火处理。利用 X 射线粉末衍射（PXRD）进行的详细分析和结构研究表明，Ag2CdGeSe4 结晶为空间群 Pmn21 的钨锡矿型结构。在进行里特维尔德细化时，考虑了所有立方体金刚石/闪长岩和六方体金刚石/钨锰铁矿相关的结构类型，包括钨锰铁矿型结构的所有亚群。量子化学计算是在密度泛函理论（DFT）水平上进行的。由于结构间的能量差异较小，计算结果无法明确验证实验观察到的 Ag2CdGeSe4 类型。然而，计算和测量的紫外/可见光数据的比较支持了里特维尔德细化的结果。

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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Zeitschrift für Naturforschung B

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