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Equiatomic AEAuX (AE=Ca−Ba, X=Al−In) Intermetallics: A Systematic Study of their Electronic Structure and Spectroscopic Properties
Author(s) -
Benndorf Christopher,
Stegemann Frank,
Seidel Stefan,
Schubert Lea,
Bartsch Manfred,
Zacharias Helmut,
Mausolf Bernhard,
Haarmann Frank,
Eckert Hellmut,
Pöttgen Rainer,
Janka Oliver
Publication year - 2017
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201605838
Subject(s) - intermetallic , orthorhombic crystal system , crystal structure , x ray photoelectron spectroscopy , crystallography , materials science , powder diffraction , chemistry , metallurgy , nuclear magnetic resonance , alloy , physics
The three intermetallic compounds SrAuGa, BaAuAl and BaAuGa were synthesised from the elements in niobium ampoules. The Sr compound crystallises in the orthorhombic KHg 2 ‐type structure ( Imma , a= 465.6(1), b= 771.8(2), c= 792.6(2) pm, wR 2 =0.0740, 324 F 2 values, 13 variables), whereas the Ba compounds were both found to crystallise in the cubic non‐centrosymmetric LaIrSi‐type structure ( P 2 1 3, BaAuAl: a= 696.5(1) pm; wR 2 =0.0427, 446 F 2 values, 12 variables; BaAuGa: a= 693.49(4) pm, wR 2 =0.0717, 447 F 2 values, 12 variables). The samples were investigated by powder X‐ray diffraction and their structures refined on the basis of single‐crystal X‐ray diffraction data. The title compounds, along with references from the literature (CaAuAl, CaAuGa, CaAuIn, and SrAuIn), were characterised further by susceptibility measurements and 27 Al and 71 Ga solid‐state NMR spectroscopy. Theoretical calculations of the density of states (DOS) and the NMR parameters were used for the interpretation of the spectroscopic data. The electron transfer from the alkaline‐earth metals and the group 13 elements onto the gold atoms was investigated through X‐ray photoelectron spectroscopy (XPS), classifying these intermetallics as aurides.