Synthesis, Structure and Electronic Properties of Three Tin Oxide Halides
Synthesis, Structure and Electronic Properties of Three Tin Oxide Halides
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DOI：
10.1002/ejic.202000874
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发表时间：
2020-12-17
影响因子：
2.3
通讯作者：
Meyer, Hans-Juergen
中科院分区：
文献类型：
--
作者：
Loeber, Manuel;Geissenhoener, Chris Steve;Meyer, Hans-Juergen
利用SnO和SnX2(X=Cl、BrI)在300℃下的固相反应合成了Sn7O4Cl6、Sn7O4Br6和Sn4OI6三种Sn7O4Cl6、Sn7O4Br6和Sn4OI6。从单晶X射线衍射数据中解析和提纯了晶体结构，发现在Sn7O4Cl6和Sn7O4Br6的结构中存在立方烷结构。用能带密度泛函理论和电子局域函数分析了Sn7O4Cl6的电子结构。
Three tin oxide halides, Sn7O4Cl6, Sn7O4Br6, and Sn4OI6, were synthesized by solid-state reactions of SnO and SnX2 (X=Cl, Br, I) at 300 degrees C. Crystal structures were solved and refined from single crystal X-ray diffraction data, revealing the presence of cubane-like [Sn4O4] units in the structures of Sn7O4Cl6 and Sn7O4Br6. The electronic structure of Sn7O4Cl6 was analyzed by DFT band structure calculations and the electron localization function (ELF).