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  Regular [Tl6]6- Cluster in Cs4Tl2O Exhibiting Closed-Shell Configuration and Energetic Stabilization due to Relativistic Spin-Orbit Coupling

Saltykov, V., Nuss, J., Wedig, U., & Jansen, M. (2011). Regular [Tl6]6- Cluster in Cs4Tl2O Exhibiting Closed-Shell Configuration and Energetic Stabilization due to Relativistic Spin-Orbit Coupling. Zeitschrift für anorganische und allgemeine Chemie, 637(3-4), 357-361.

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 Creators:
Saltykov, V., Author
Nuss, J.1, 2, Author           
Wedig, U.1, 2, 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; Thallium; Cluster compounds; Crystal structure; Spin-orbit coupling; Relativistic density functional calculations
 Abstract: Cs(4)Tl(2)O was synthesized by reaction of the binary compounds CsTl and Cs(2)O at 573 K, followed by slow cooling to room temperature. According to single-crystal X-ray analysis, the title compound crystallizes in a new structure type (trigonal, space group R (3) over barm (no. 166), a = 11.986(1), c = 20.370(2) angstrom, Z = 9). It consists of isolated [Tl(6)](6-) octahedra, being regular with respect to the equality of all three main diagonals (4.546(5) angstrom), and of [Cs(12)O(3)](6+) triple octahedra extending along the c direction. The electronic structure of Cs(4)Tl(2)O was examined by relativistic density functional calculations including spin-orbit coupling and compared to the one of Rb(10)Tl(6)O(2), which exhibits a highly distorted [Tl(6)](6-) octahedra. In the latter case the closed-shell electronic structure is the result of a Jahn-Teller distortion. In contrast, the regular one in Cs(4)Tl(2)O corresponds to a closed-shell configuration, in accordance with diamagnetic properties, only if spin-orbit coupling is considered.

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Language(s): eng - English
 Dates: 2011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 581305
ISI: 000288516600004
 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 (3-4) Sequence Number: - Start / End Page: 357 - 361 Identifier: ISSN: 0044-2313