Crystal structure of the mixed-metal thiophosphate Nb1.18V0.82PS10

The mixed-metal thiophosphate, Nb 1.18 V 0.82 PS 10 (niobium vanadium phosphorus decasulfide), has been prepared though solid state reactions using an alkali-metal halide flux. The title compound is isostructural with two-dimensional Nb 2 PS 10 . [ M 2 S 12 ] ( M = Nb or V) dimers built up from two bicapped trigonal prisms and tetrahedral [PS 4 ] units share sulfur atoms to construct 1 ∞ [ M 2 PS 10 ] chains along the a axis. These chains are linked through the disulfide bonds between [PS 4 ] units in adjacent chains to form layers parallel to the ab plane. These layers then stack on top of each other to complete the three-dimensional structure with van der Waals gaps. The M sites are occupied by 59% of Nb and 41% of V and the average M —S and M — M distances in the title compound are in between those of V 2 PS 10 and Nb 2 PS 10 . The classical charge balance of the title compound can be represented by [(Nb/V) 4+ ] 2 [P 5+ ][S 2− ] 3 [S − ] 7 .

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