Structure of ν-Al80.61Cr10.71Fe8.68, a giant hexagonal approximant of a quasicrystal determined by a combination of electron microscopy and X-ray diffraction

Nu-Al(80.61)Cr(10.71)Fe(8.68), P6(3)/m (No. 176), a = 40.68 (7), c = 12.546 (1) A, V = 17,983 (8) A3, atoms/cell = 1184.56, Dx = 3.518 g cm(-3), lambda(Mo K alpha) = 0.71069 A, mu = 5.032 mm(-1), F(000) = 18,433, T = 293 K, final R = 0.075 for 3854 reflections with Fo > 4sigma(Fo). The [001] high-resolution electron-microscopic image of the nu-AlCrFe phase clearly shows similar local characteristics to those given by the complex icosahedral cluster found in somewhat smaller hexagonal approximant structures, such as kappa-Al76Cr18Ni6 [a = 17.674 (3), c = 12.516 (3) A; Sato et al. (1997). Acta Cryst. C53, 1531-1533; Marsh (1998). Acta Cryst. B54, 925-926] and lambda-Al(4.32)Mn [a = 28.382 (9), c = 12.389 (2) A; Kreiner & Franzen (1997). J. Alloys Compd. 261, 83-104]. Using the known atomic distribution of this icosahedral cluster in the kappa and lambda phases as the starting point, the structure of the nu phase, a hexagonal intermetallic compound with probably the largest a parameter, was solved by X-ray single-crystal diffraction using direct methods. As in kappa and lambda phases, almost all TM (transition metal) atoms in the complex icosahedral cluster are icosahedrally coordinated. However, contrary to the lambda structure in which about 98% of the TM atoms have icosahedral-coordination, the TM atoms in the v structure also form capped pentagonal prisms in the region between these complex icosahedral clusters, yielding an average icosahedral coordination of about 70% for TM atoms. After rapid solidification, the v phase occurs together with a decagonal quasicrystal with a periodicity of about 12.5 A along its tenfold axis and thus also consists of six layers, two flat ones each sandwiched between two puckered layers in mirror reflection, stacked along the c axis.