Abstract

We study the effects of the Al substitution by Ga on the crystal structures of type I clathrate Ba 8 Al 16-x Ga x Ge 30 (x = 2, 4, 6, and 8) by neutron powder diffraction. The diffraction data were refined using two models for Ba guest atom position in the oversized cage (Ba2): on center (6d site) and off-center (24k site) model. We also carried out the Maximum Entropy Method (MEM) analysis. The 24k model is in a good agreement with the Maximum Entropy Method (MEM) results. The evolution of nuclear density distribution with increasing temperature of Ba 8 Al 8 Ga 8 Ge 30 was revealed by MEM analysis.

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