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boron selenide is a novel boron-rich chalcogenide with a combination of icosahedral B12 closo-clusters and various interstitial atoms. It is a highly thermodynamically stable material with exceptional mechanical properties at low temperatures and high pressures, comparable to diamond6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 and 18 (see Table 1).
The unusual structure of the boron-rich chalcogenides includes B12 icosahedra, which are bonded via strong covalent bonds to various interstitial atoms, from nonmetals to metals1,2,3. This complex multicenter metal-like bonding system between the B12 icosahedra and interstitial atoms makes these boron-rich chalcogenides extremely stable1-8,9,10,11,13-14,15,16,17-18,20-22.
X-ray studies showed that the new boron selenide has a three-dimensional framework made of Si coordinated by four chromium atoms and six selenium atoms, with a filling component consisting of B12 icosahedra. This filling component is also bonded to the Si and chromium atoms via strong covalent bonds with a different order than the framework.
Calculated Raman spectra at 0 K show that both compounds display a broadening of the Raman bands relative to a-boron. This broadening can be attributed to the distortion of the B12-icosahedral units caused by disorder in a-boron and the stretching of the B1-B1 inter-icosahedral bonds23.
The X-ray densities of the o-B6S and o-B6Se are 2.54 g/cm3 and 3.58 g/cm3, respectively, which are in good agreement with values predicted ab initio using USPEX and CRYSTAL17. The calculated Raman spectra of the two compounds are listed in Fig. 4 and Fig. S1, which are in good agreement with the experimentally observed spectra.