Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence 
electron compounds REAuSn (RE = Sc, Y, La-Nd, Sm, Gd-Lu)

Lee, C.; Whangbo, M. H.; Köhler, J.

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Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence electron compounds REAuSn (RE = Sc, Y, La-Nd, Sm, Gd-Lu)

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Whangbo, M. H.
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Köhler, J.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanochemistry (Bettina V. Lotsch), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Lee, C., Whangbo, M. H., & Köhler, J. (2007). Stuffed graphite-like vs. stuffed diamond-like structures of the 18 valence electron compounds REAuSn (RE = Sc, Y, La-Nd, Sm, Gd-Lu). Zeitschrift für anorganische und allgemeine Chemie, 633(15), 2631-2634.

Cite as: https://hdl.handle.net/21.11116/0000-000E-B4F4-3

Abstract

18-electron compounds REML (RE = rare earth metal; M = Cu, Ag, Au; L = Ge, Sn) can adopt either the stuffed graphite-like (P6(3)mc) or the stuffed diamond-like (F (4) over bar 3m) structure. To understand why one structure is favored over the other, we carried out density functional theory electronic structure calculations for a number of REAuSn compounds. The stuffed graphite-like and stuffed diamond-like structures of an 18-electron compound REAuSn are quite similar in their electronic structures with the Au atoms best described as existing as anions. The diamond-like REML becomes possible only when the RE3+ ion is small and the M-L bond is long.