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  Geometric Variations and Electron Localizations in Intermetallics: The Case of La2Sb Type Compounds

Nuss, J., Wedig, U., & Jansen, M. (2011). Geometric Variations and Electron Localizations in Intermetallics: The Case of La2Sb Type Compounds. Zeitschrift für anorganische und allgemeine Chemie, 637(13 Sp. Iss. SI), 1975-1981.

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 Creators:
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: Rare earths; Pnictides; Structure elucidation; ELF (Electron Localization Function); Bond theory; Density functional calculations
 Abstract: The structural relations of La(2)Sb type compounds and their oxygen stuffed variants, like e. g. Eu(4)Sb(2)O (anti-K(2)NiF(4) type), are discussed. In the course of these investigations, the crystal structures of La(2)Sb, Pr(2)Sb, Sm(2)Sb, Nd(2)Bi, and Sm(4)Bi(2)O were determined and refined from single crystal data. Band structures have been calculated in the framework of density functional theory, and the bonding properties of the individual compounds are compared on the basis of the Electron Localization Function (ELF). Based on specific geometrical parameters, the La(2)Sb type compounds are arranged in a structure field map. Three distinct areas arise: insulating K(2)NiF(4) type compounds, semiconducting, oxygen stuffed variants and oxygen-free metallic compounds. La(2)Sb is found in the latter area, ruling out oxygen content, which is confirmed by high resolution single-crystal X-ray diffraction. The electronic structures of the compounds are related to the valence electron count. Pnictides of tri-valent metals are metallic and feature local multicenter metal-metal bonds, di-valent metals form oxygen stuffed variants. Samarium is the only element which is found in both areas of the structure field map, displaying an oxygen free and a stuffed variant.

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Language(s): eng - English
 Dates: 2011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 581084
ISI: 000298171900006
 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 (13 Sp. Iss. SI) Sequence Number: - Start / End Page: 1975 - 1981 Identifier: ISSN: 0044-2313