Gold-gold bonding: The key to stabilizing the 19-electron ternary phases LnAuSb (Ln = La-Nd and Sm)

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[1] Seibel, Elizabeth M.
[2] Schoop, Leslie M.
[3] Xie, Weiwei
[4] Gibson, Quinn D.
[5] Webb, James B.
[6] Fuccillo, Michael K.
[7] Krizan, Jason W.
[8] Cava, Robert J.
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Seibel, Elizabeth M. (eseibel@princeton.edu) | 1600年 / American Chemical Society卷 / 137期
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(Chemical Equation Presented) We report a new family of ternary 111 hexagonal LnAuSb (Ln = La-Nd; Sm) compounds that; with a 19 valence electron count; has one extra electron compared to all other known LnAuZ compounds. LaAuSb; CeAuSb; PrAuSb; NdAuSb; and SmAuSb crystallize in the YPtAs-type structure; and have a doubled unit cell compared to other LnAuZ phases as a result of the buckling of the Au-Sb honeycomb layers to create interlayer Au-Au dimers. The dimers accommodate the one excess electron per Au and thus these new phases can be considered Ln23+(Au-Au)0Sb23-. Band structure; density of states; and crystal orbital calculations confirm this picture; which results in a nearly complete band gap between full and empty electronic states and stable compounds; we can thus present a structural stability phase diagram for the LnAuZ (Z = Ge; As; Sn; Sb; Pb; Bi) family of phases. Those calculations also show that LaAuSb has a bulk Dirac cone below the Fermi level. The YPtAs-type LnAuSb family reported here is an example of the uniqueness of gold chemistry applied to a rigidly closed shell system in an unconventional way. © 2014 American Chemical Society;
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