Two high-pressure phases of SiS2 as missing links between the extremes of only edge-sharing and only corner-sharing tetrahedra

Evers J, Mayer P, Möckl L, Oehlinger G, Köppe R, Schnöckel H (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Inorganic Chemistry American Chemical Society

Book Volume: 54

Pages Range: 1240-1253

Journal Issue: 4

DOI: 10.1021/ic501825r

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 (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.

Involved external institutions

Ludwig-Maximilians-Universität (LMU)

Germany (DE) Karlsruhe Institute of Technology (KIT)

Germany (DE)

How to cite

APA:

Evers, J., Mayer, P., Möckl, L., Oehlinger, G., Köppe, R., & Schnöckel, 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. https://doi.org/10.1021/ic501825r

MLA:

Evers, Jürgen, et al. "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 (2015): 1240-1253.

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