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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >First isolated 'hypoelectronic' [In_6]~(6-) cluster in insulating Cs_(22)In_6(SiO_4)_4
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First isolated 'hypoelectronic' [In_6]~(6-) cluster in insulating Cs_(22)In_6(SiO_4)_4

机译：绝缘Cs_（22）In_6（SiO_4）_4中的第一个隔离的“低电子” [In_6]〜（6-）簇

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摘要

Cs_(22)In_6(SiO_4)_4 was synthesized by the reaction of appropriate starting materials at 673 K, followed by slow cooling to room temperature, in arc-welded tantalum ampoules. According to single-crystal X-ray analysis, the compound crystallizes in a new structure type (P2_1(no. 14), a = 14.3533(4), b = 16.1712(4), c = 25.0135(7) ?, β = 94.368(1), Z = 4), consisting of [In_6]~(6-) clusters with the shape of a distorted octahedron or more appropriately described as a condensate of three face sharing tetrahedra. The cluster is the first example of a "hypoelectronic" isolated [In_6] ~(6-) indium cluster. The oxosilicate indide can be regarded as a "double salt", Cs_6In_6 on one hand and the oxosilicate Cs_4SiO_4 (× 4) on the other, which form the quaternary structure by inhomogeneous intergrowth of partial structures. The electronic structure of Cs_(22)In_6(SiO_4) _4 was examined by DFT calculations and compared to the one of Rb _2In_3, which exhibits linked In_6 polyhedra. According to the DOS the title compound is a semiconductor with a band gap of 0.5 eV, which is in agreement with its observed insulating character. [In _6]~(6-) is an "isolated" cluster bearing inert electron pairs at each vertex. In contrast, [In_6]~(4-) in Rb_2In_3 only exhibits inert pairs at the apical atoms. The four basal atoms are linked to neighboring clusters by covalent bonds forming a 2D network. These bonding scenarios are supported by the analysis of the projected density of states, the electron localization function and the partitioning of the electron density according to Bader.
机译：通过使合适的起始材料在673 K下反应，然后在电弧焊接的钽安瓿瓶中缓慢冷却至室温，合成Cs_（22）In_6（SiO_4）_4。根据单晶X射线分析，该化合物以新的结构类型结晶（P2_1 / n（14号），a = 14.3533（4），b = 16.1712（4），c = 25.0135（7）α， β= 94.368（1），Z = 4），由[In_6]〜（6-）簇组成，其形状为扭曲的八面体，或更恰当地描述为三个面共享四面体的缩合物。该簇是“低电子”隔离的[In_6]〜（6-）铟簇的第一个示例。含氧硅酸盐的茚化物可被视为“复盐”，一方面是Cs_6In_6，另一方面是含氧硅酸盐Cs_4SiO_4（×4），它们通过部分结构的不均匀共生而形成四元结构。通过DFT计算检查了Cs_（22）In_6（SiO_4）_4的电子结构，并将其与Rb _2In_3中的一个进行了比较，后者表现出连接的In_6多面体。根据DOS，标题化合物是带隙为0.5 eV的半导体，这与其观察到的绝缘特性一致。 [在_6]〜（6-）是在每个顶点带有惰性电子对的“隔离的”簇。相反，Rb_2In_3中的[In_6]〜（4-）仅在顶端原子上表现出惰性对。四个基础原子通过形成2D网络的共价键与相邻簇连接。根据邦德的分析预测的状态密度，电子定位函数和电子密度分配，可以支持这些键合方案。

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