High Pressure Synthesis of the Spin Chain Sulfide Ba 9 V 3 S 11 (S 2 ) 2

The new compound Ba9V3S11(S2)2 was synthesized using high pressure and temperature. single crystal XRD based structure solution refinement show that it crystallizes in the hexagonal system with space group P-6c2 (188) lattice parameters a=9.1979(4) Å c=18.0462(10) Å. Its one-dimensional is related to high-pressure phase Ba9V3Se15 (Ba9V3Se11(Se2)2) consists of chains made face-sharing VS6 octahedra running along c-axis. contain two distinct sites Vanadium a mixed valence state V3+ V2+. between chains, type columns, occupied by disulfides (S2)2− pairs isolated sulfide anions S2− surrounded Ba2+ cations. distributions within columns are slightly different than Ba9V3Se11(Se2)2 making compounds not strictly isostructural but analogues same symmetry unit cell. We discuss this on basis crystallochemical analysis DFT calculated electronic structure. Assuming magnetic insulator as found from DFT+U calculations, we existence clusters spin chains.