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Kuhn, Alexander; Schoop, Leslie M.; Eger, Roland; Lotsch, Bettina V. (2016): Synthesis and Characterization of Copper Hexathiometadiphosphate Cu2P2S6. In: Zeitschrift für Anorganische und Allgemeine Chemie, Vol. 642, Nr. 5: S. 356-360
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Abstract

Copper hexathiometadiphosphate, Cu2P2S6, was synthesized and characterized. Brick-red copper hexathiometadiphosphate Cu2P2S6 crystallizes in the tetragonal space group P4(2)/mnm (no. 136) with a = b = 5.2565(7), c = 15.066(3) angstrom and V = 416.3(1) angstrom(3) in a novel structure type. This is the first hexathiometadiphosphate, whose crystal structure is based on a slightly distorted cubic closest packing of sulfur atoms. 1/3 of the tetrahedral voids are occupied by Cu and P in an ordered fashion, thus resulting in a layered structure. The structural motif of layers composed of corner-sharing CuS4 tetrahedra (comparable to red HgI2) that are separated by [P2S6](2-) anions orientated perpendicular to these layers, is rarely found in solid state chemistry. The compound is diamagnetic and shows negligible electronic conductivity. Electronic structure calculations and UV/Vis measurements point to a bandgap in the visible range and explain the red color of the compound. Additionally, the oxidation state +1 for Cu was confirmed by the electronic structure calculations. The thermal properties of Cu2P2S6 were investigated by DTA.