Bonding in skutterudites: Combined experimental and theoretical characterization of CoSb3 - art. no. 125110

We report on the bonding in skutterudites using the CoSb3 example. The theo retical electronic structure is calculated in both density-functional theor y and empirical tight-binding frameworks. It is shown to be in good agreeme nt with x-ray photoemission and photoabsorption experiments, and with Sb-12 1 Mossbauer spectroscopy. It is then used to demonstrate that (i) the Sb-4 rings are not the main structural features to analyze the highest valence-b and behavior, (ii) the structure must be described in terms of corner-conne cted CoSb6 octahedral which are tilted to form the Sb rings.