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

Scientific Reports
Kirill A CherednichenkoVladimir L Solozhenko

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.

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Citations

Oct 27, 2020·Inorganic Chemistry·Julia-Maria HübnerUlrich Schwarz
Feb 19, 2021·Nanotechnology·Xiaoteng LiChuanlu Yang

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Methods Mentioned

BETA
X-ray

Software Mentioned

MOLDRAW
Maud
Vienna ab initio Simulation Package ( VASP )
CRYSTAL17
VASP CRYSTAL17
VASP
PHONOPY
USPEX

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