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Abstract
We report on the bonding in skutterudites using the ${\mathrm{CoSb}}_{3}$ example. The theoretical electronic structure is calculated in both density-functional theory and empirical tight-binding frameworks. It is shown to be in good agreement with x-ray photoemission and photoabsorption experiments, and with ${}^{121}\mathrm{Sb}$ M\"ossbauer spectroscopy. It is then used to demonstrate that (i) the ${\mathrm{Sb}}_{4}$ rings are not the main structural features to analyze the highest valence-band behavior, (ii) the structure must be described in terms of corner-connected ${\mathrm{CoSb}}_{6}$ octahedra, which are tilted to form the Sb rings.
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