Abstract
Two new high-pressure phases of binary boron–sulfur compounds, B2S3-II and B2S3-III, were synthesized at 3–6.2 GPa. A single crystal of B2S3-III was grown and the structure was determined (tetragonal, space group I41/a, a=16.086(2) Å, c=30.488(4) Å; V=7888(1) Å3, Z=100, R=3.0% and Rw=2.8% for 3047 observed data [I>3.00σ(I)]. The structure of B2S3-III consists of two kinds of macrotetrahedra built up from 20 and 34 BS4-tetrahedra. These macrotetrahedra connect each other to form an interpenetrating zincblende-type structure by sharing BS4-tetrahedra at the corners of those. B2S3-III is anticipated having a rather disordered structure. From the UV-Vis diffuse reflectance spectrum, the optical band gap of B2S3-III was estimated to be 3.7 eV.
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