Nuclear Density Analysis in Solids. The Case of Ba_8Ga_(16)Si_(30)

摘要

Multi-temperature (15, 100, 150, 200, 300, 450, 600, 900 K) single crystal neutron diffraction data on the type I clathrate Ba_8Ga_(16)Si_(30) are analyzed with the maximum entropy method to obtain direct space nuclear densities. The nuclear densities suggest that the guest atoms are structurally disordered, and the disorder appears to be temperature dependent with increased host-guest interaction at high temperatures.