Summary
The electronic properties of the cluster compound CZr6I14 are discussed on the basis of EHT results. In the model cluster CZr6I 4−18 the calculated Zr-Zr distance in the metal octahedron is enlarged by encapsulation of the interstitial C as well as by the surrounding ligands. The interstitial bond is realized by the two bond orbitals a1g, t1u, and, additional, by three t1u orbitals of the 5 p(I) band. The Zr-Zr bonds are week. The cluster CZr6I 4−18 is held together by strong C-Zr and Zr-I bonds.
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Dieter Künne, L. Die Bindungsverhältnisse in der Clusterverbindung CZr6I14 . Monatsh Chem 122, 625–633 (1991). https://doi.org/10.1007/BF00811461
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DOI: https://doi.org/10.1007/BF00811461