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DOE OSTI · 1289527

Materials Data on Sr2CaI6 by Materials Project

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Abstract

Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.30 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSr2CaI6

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2020-07-18. Materials Data on Sr2CaI6 by Materials Project. https://doi.org/10.17188/1289527

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DOE OSTI2026

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