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In this paper the versatility and pitfalls of powder diffraction are exemplified by a combined conventional, synchrotron and neutron powder diffraction study of Ni doped skuttemdites Introduction X-ray powder diffraction is the most common tool for characterising materials in solid state chemistry and material

The electronic structure of the Te doped CoSb, skutterudite is investigated by means of fully periodic density functional theory (DIT) calculations. Since the geometrical structure of a: material may strongly affect its properties, Te substituted for Sb (Co,Sb,,Te) and Te fully filled (TeCo,Sb,J cobalt skullerudite are both studied in order to understand where Te alom is sitting. From the analysis of the geometry and electronic structure properties, the Te filled system is ruled out. The extent of the change transfer among CO, Sb and

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