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Two High-Pressure Phases of SiS2 as Missing Links between the Extremes of Only Edge-Sharing and Only Corner-Sharing Tetrahedra

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Evers, J., Mayer, P., Möckl, L., Oehlinger, G., Koeppe, R., & Schnoeckel, H. (2015). Two High-Pressure Phases of SiS2 as Missing Links between the Extremes of Only Edge-Sharing and Only Corner-Sharing Tetrahedra. Inorganic Chemistry, 54(4), 1240-1253. doi:10.1021/ic501825r.


Cite as: http://hdl.handle.net/21.11116/0000-0007-6987-B
Abstract
The ambient pressure phase of silicon disulfide (NP-SiS2), published in 1935, is orthorhombic and contains chains of distorted, edge-sharing SiS4 tetrahedra. The first high pressure phase, HP3-SiS2, published in 1965 and quenchable to ambient conditions, is tetragonal and contains distorted corner-sharing SiS4 tetrahedra. Here, we report on the crystal structures of two monoclinic phases, HP1-SiS2 and HP2-SiS2, which can be considered as missing links between the orthorhombic and the tetragonal phase. Both monoclinic phases contain edge- as well as corner-sharing SiS4 tetrahedra. With increasing pressure, the volume contraction (-Delta V/V) and the density, compared to the orthorhombic NP-phase, increase from only edge-sharing tetrahedra to only corner-sharing tetrahedra. The lattice and the positional parameters of NP-SiS2, HP1-SiS2, HP2-SiS2, and HP3-SiS2 were derived in good agreement with the experimental data from group-subgroup relationships with the CaF2 structure as aristotype. In addition, the Raman spectra of SiS2 show that the most intense bands of the new phases HP1-SiS2 and HP2-SiS2 (408 and 404 cm(-1), respectively) lie between those of NP-SiS2 (434 cm(-1)) and HP3-SiS2 (324 cm(-1)). Density functional theory (DFT) calculations confirm these observations.