Abstract
New boron-rich sulfide 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 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 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.
Highlights
New boron-rich sulfide 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 diffraction and Raman spectroscopy at ambient conditions
Their crystal structures were found by ab initio crystal structure prediction, which allowed us to perform Rietveld refinement of the experimental X-ray diffraction (XRD) patterns
The Raman spectra of both boron-rich chalcogenides were acquired at ambient conditions, and the observed Raman bands were assigned to the specific phonon modes
Summary
New boron-rich sulfide 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 diffraction and Raman spectroscopy at ambient conditions. Crystal structure of new boron-rich sulfide and selenide. Predicted crystal structures of boron-rich chalcogenides were further used as starting models for Rietveld refinement of the powder X-ray diffraction patterns taken at ambient conditions (Fig. 2).
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