Paper detail

Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)

New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction, and studied by synchrotron X-ray diffraction and Raman spectroscopy at ambient conditions. As it follows from Rietveld refinement of powder X-ray diffraction data, both chalcogenides have orthorhombic symmetry and belongs to Pmna space group. All experimentally observed Raman bands have been attributed to the theoretically calculated phonon modes, and the mode assignment has been performed. Prediction of mechanical properties (hardness and elastic moduli) of new boron-rich chalcogenides have been made using ab initio routines, and both compounds were found to be members of a family of hard phases (Hv ~ 31 GPa).