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DOE OSTI · 1289456

Materials Data on SrCa2I6 by Materials Project

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Abstract

SrCa2I6 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 twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–I bond lengths are 3.34 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ca–I bond lengths are 3.16 Å. I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSrCa2I6

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2020-07-20. Materials Data on SrCa2I6 by Materials Project. https://doi.org/10.17188/1289456

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DOE OSTI2026

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