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Single crystals of the intercalation compounds Ge 1/3 NbS 2  andGe 1/4 NbS 2  have been prepared by heating of the elements at 1073 K and by chemical transport with iodine at 923 to 1073 K. Their crystal structures were determined by single crystal X-ray methods.Ge 1/3 NbS 2  (P6 3 /mcm, a=5.767(1), c=13.518(3) Å, Z = 6) crystallizes with a superstructureof 2H-NbS 2 , characterized by layers of edge-sharing NbS 6  trigonal prisms. The Ge atoms in the octahedral voids of the van der Waals gap are sixfold coordinated by sulfur. The NbS2-sublattice of Ge 1/4 NbS 2  (P6 3 /mmc, a = 3.339(1), c = 37.326(7) Å , Z = 6) represents a new 6H-polymorph. Herein, the Ge atoms are located either in the centers of the octahedral voids (c. n. = 6) or shifted from this position along [001] (c. n. = 3 + 3). The unusual electronic state and the bonding situation of germanium in the van der Waal gaps of NbS 2  and the metal-metal bonding are studied in detail by using DFT band structure calculations.

zeitschrift für naturforschung b

Kristallstrukturen und elektronische Eigenschaften von Ge 1/3 NbS 2  und Ge 1/4 NbS 2   / Crystal Structures and Electronic Properties of Ge 1/3 NbS 2  and Ge 1/4 NbS 2