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

Abstract

New boron-rich sulfde B6S and selenide B6Se have been discovered by combination of high pressure – high temperature synthesis and ab initio evolutionary crystal structure prediction, and studied by synchrotron X-ray difraction and Raman spectroscopy at ambient conditions. As it follows from Rietveld refnement of powder X-ray difraction data, both chalcogenides have orthorhombic symmetry and belong 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 has been made using ab initio calculations, and both compounds were found to be members of a family of hard phases.