Ab initio structure determination of icosahedral Zn-Mg-Ho quasicrystals by density modification method.

A novel density modification method is applied for the first time to phase reconstruction of x-ray single crystal data of quasicrystals. The structure of icosahedral Zn-Mg-Ho quasicrystals has been determined by means of this ab initio structure determination within a framework of a 6D description. The location, size, and shape of the occupation domains are deduced. The suggested Ho sites in the 3D structure are consistent with the results of magnetic diffuse scattering [T. J. Sato et al., Phys. Rev. Lett. 81, 2364 (1998)].