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DOE OSTI · 1718429

Materials Data on Ca2SnS4 by Materials Project

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Abstract

Ca2SnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SnS4 tetrahedra and edges with six equivalent CaS6 octahedra. All Ca–S bond lengths are 2.82 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.

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36 MATERIALS SCIENCECa-S-SnCa2SnS4crystal structure

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2020-04-29. Materials Data on Ca2SnS4 by Materials Project. https://doi.org/10.17188/1718429

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