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

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

2003-08-08

arxiv.org/abs/cond-mat/0308161v1

Cryst. Res. Technol. 38(12) (2003) 1023-1036.

Physics

Condensed Matter

Materials Science

18 pages, 8 figures, to appear in Cryst. Res. Tech

Scientific paper

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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