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Local 3D real space atomic structure of the simple icosahedral Ho11Mg15Zn74 quasicrystal from PDF data

S. Bruehne·E. Uhrig·C. Gross·W. Assmus
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Abstract

We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair distribution function (PDF) from in-house X-ray powder diffraction data (MoKa1, Qmax=13.5A-1; R=20.4%). The basic building block is a 105-atom Bergman-Cluster {Ho8Mg12Zn85}. Its center is occupied by a Zn atom - in contrast to a void in face centred icosahedral (fci) Ho9Mg26Zn65. The center is then surrounded by another 12 Zn atoms, forming an icosahedron (1st shell). The 2nd shell is made up of 8 Ho atoms arranged on the vertices of a cube which in turn is completed to a pentagon dodecahedron by 12 Mg atoms, the dodecahedron then being capped by 12 Zn atoms. The 3rd shell is a distorted soccer ball of 60 Zn atoms, reflecting the higher Zn content of the si phase compared to the fci phase. In our model, 7% of all atoms are situated in between the clusters. The model corresponds to a hypothetical 1/1-approximant of the icosahedral (i) phase. The local coordinations of the single atoms are of a much distorted Frank-Kasper type and call to mind those present in 0/1-Mg2Zn11.

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S. Bruehne, E. Uhrig, C. Gross, W. Assmus. 2003-08-08. Local 3D real space atomic structure of the simple icosahedral Ho11Mg15Zn74 quasicrystal from PDF data. https://arxiv.org/abs/cond-mat/0308161

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