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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >BaRh_2Si_9 - a new clathrate with a rhodium-silicon framework
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BaRh_2Si_9 - a new clathrate with a rhodium-silicon framework

机译：BaRh_2Si_9-具有铑-硅骨架的新型包合物

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摘要

The semiconducting compound BaRh2Si9 is a new kind of intermetallic clathrate. It was obtained by reacting BaSi, Rh and Si at 950 °C. The crystal structure (space group C2/c; Pearson symbol mC48, a = 6.2221(5) ?, b = 21.399(2) ?, c = 6.2272(5) ?, β = 90.306(7)°) displays a covalently bonded Rh-Si framework, in which four-connected Si atoms partly show unusually small bond angles. The Ba atoms are encapsulated in large polyhedral cages formed by 18 Si and 4 Rh atoms. The compound is a diamagnetic p-type semiconductor, which is in agreement with band structure calculations resulting in a band gap of 0.12 eV. Quantum chemical calculations reveal positively charged Ba atoms (Ba~(+1.3)) and negatively charged Rh atoms (Rh~(-1)). Si atoms with neighboring Rh atoms are positively charged, while those connected only with Si atoms are negatively charged.
机译：半导体化合物BaRh2Si9是一种新型的金属间化合物。它是通过使BaSi，Rh和Si在950°C下反应获得的。晶体结构（空间群C2 / c;皮尔逊符号mC48，a = 6.2221（5）α，b = 21.399（2）α，c = 6.2272（5）α，β= 90.306（7）°）显示共价键合Rh-Si骨架，其中四连接的Si原子部分显示出异常小的键角。 Ba原子封装在由18个Si和4个Rh原子形成的大型多面体笼中。该化合物是抗磁性的p型半导体，与能带结构计算一致，能带隙为0.12 eV。量子化学计算显示带正电的Ba原子（Ba〜（+1.3））和带负电的Rh原子（Rh〜（-1））。与相邻的Rh原子相邻的Si原子带正电，而仅与Si原子连接的Si原子带负电。

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