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Stuffed Graphite‐like vs. Stuffed Diamond‐like Structures of the 18 Valence Electron Compounds RE AuSn ( RE = Sc, Y, La‐Nd, Sm, Gd‐Lu)
Author(s) -
Lee Changhoon,
Whangbo MyungHwan,
Köhler Jürgen
Publication year - 2007
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200700317
Subject(s) - diamond , graphite , crystallography , valence electron , electron , valence (chemistry) , ion , electronic structure , metal , materials science , chemistry , physics , computational chemistry , metallurgy , organic chemistry , quantum mechanics
18‐electron compounds RE ML ( RE = rare earth metal; M = Cu, Ag, Au; L = Ge, Sn) can adopt either the stuffed graphite‐like ( P 6 3 mc ) or the stuffed diamond‐like ( $F{\bar 4}{\rm 3}m$ ) structure. To understand why one structure is favored over the other, we carried out density functional theory electronic structure calculations for a number of RE AuSn compounds. The stuffed graphite‐like and stuffed diamond‐like structures of an 18‐electron compound RE AuSn are quite similar in their electronic structures with the Au atoms best described as existing as anions. The diamond‐like RE ML becomes possible only when the RE 3+ ion is small and the M‐L bond is long.