Discovery of new boron-rich chalcogenides: orthorhombic B6X (X=S, Se)
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Author
Cherednichenko, Kirill A.
Mukhanov, Vladimir A.
Wang, Zhenhai
Oganov, Artem R.
Kalinko, Aleksandr
Dovgaliuk, Iurii
Solozhenko, Vladimir L.
Date
2020Metadata
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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.
URI
https://www.nature.com/articles/s41598-020-66316-y.pdfhttps://dspace.lu.lv/dspace/handle/7/52239