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  First Isolated "Hypoelectronic" [In6]6- Cluster in Insulating Cs22In6(SiO4)4

Saltykov, V., Nuss, J., Wedig, U., Prasad, D. L. V. K., & Jansen, M. (2011). First Isolated "Hypoelectronic" [In6]6- Cluster in Insulating Cs22In6(SiO4)4. Zeitschrift für anorganische und allgemeine Chemie, 637(7-8), 834-839.

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 Creators:
Saltykov, V., Author
Nuss, J.1, 2, Author           
Wedig, U.1, 2, Author           
Prasad, D. L. V. K., Author
Jansen, M.1, Author           
Affiliations:
1Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society, ou_3370503              
2Department Quantum Materials (Hidenori Takagi), Max Planck Institute for Solid State Research, Max Planck Society, ou_3370487              

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Free keywords: Cesium; Indium; Cluster compounds; Density functional calculations; Electron localization function; Topological analysis of the electron density
 Abstract: 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)/n (no. 14), a = 14.3533(4), b = 16.1712(4), c = 25.0135(7) angstrom, beta = 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(6)In(6) on one hand and the oxosilicate Cs(4)SiO(4) (x 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(2)In(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(2)In(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.

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Language(s): eng - English
 Dates: 2011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 581223
ISI: 000292334400005
 Degree: -

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Title: Zeitschrift für anorganische und allgemeine Chemie
Source Genre: Journal
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Publ. Info: MALDEN : WILEY-BLACKWELL
Pages: - Volume / Issue: 637 (7-8) Sequence Number: - Start / End Page: 834 - 839 Identifier: ISSN: 0044-2313