Abstract
Single crystals of the compound β-BaFe2S4, the first member in the infinitely adaptive series of compounds Bap(Fe2S4)q, were synthesized in a solid-state reaction by heating 1 BaS and 2Fe at 800±3°C and 6.7 atm sulfur vapor pressure. The 108 nonequivalent X-ray diffraction intensities were collected with an automatic single-crystal diffractometer. The compound is tetragonal, I4/m, a=b=7.678(2) , c=5.292(4) , z=2. The structure was refined with anisotropic temperature factors to R=wR=0.031. The (FeS2)∞ framework is formed by isolated columns of edge-sharing FeS4 tetrahedra with Ba location between the columns at z=0 and 1/2. The Ba is in 12-fold coordination at the center of a capped tetragonal prism.
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