Synthesis, Structure, and Electronic Properties of Sn(CN2) and Sn4Cl2(CN2)3.
Synthesis, Structure, and Electronic Properties of Sn(CN2) and Sn4Cl2(CN2)3.
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DOI：
10.1021/acs.inorgchem.9b00527
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发表时间：
2019-06
影响因子：
4.6
通讯作者：
Manuel Löber;Konstantin Dolabdjian;M. Ströbele;C. Romao;H. Meyer
中科院分区：
文献类型：
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作者：
Manuel Löber;Konstantin Dolabdjian;M. Ströbele;C. Romao;H. Meyer
等摩尔量的Li2（CN 2）和SnCl 2之间的固态复分解反应揭示了两种新化合物Sn4Cl 2（CN 2）3和Sn（CN 2）的形成。该反应的热分析表明，Sn4Cl2（CN 2）3在200 °C附近热力学地形成，随后在更高的温度下转化为Sn（CN 2）。给出了这两种化合物的晶体结构。根据光学测量和能带结构计算，Sn（CN 2）可以被认为是带隙为2 eV的半导体。Sn（CN 2）的结构中的Sn 2+离子的存在下，与一个环形形状的孤对电子局域化函数计算表明。Sn（CN 2）的结构与FeS 2和CaC 2的结构有关。
A solid-state metathesis reaction between equimolar amounts of Li2(CN2) and SnCl2 revealed the formation of two new compounds, Sn4Cl2(CN2)3 and Sn(CN2). Thermal analysis of this reaction indicated that Sn4Cl2(CN2)3 forms exothermically near 200 °C and subsequently transforms into Sn(CN2) at higher temperatures. The crystal structures of both compounds are presented. According to optical measurements and band structure calculations, Sn(CN2) can be considered as a semiconductor with a band gap on the order of 2 eV. The presence of Sn2+ ions in the structure of Sn(CN2) with a toroidally shaped lone pair is indicated by electron localization function calculations. The structure of Sn(CN2) is shown to be related to the structures of FeS2 and CaC2.