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DOE OSTI · 1289629

Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.28–3.32 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ca–I bond distances ranging from 3.16–3.22 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, 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 structureSrCaI4

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2020-04-29. Materials Data on SrCaI4 by Materials Project. https://doi.org/10.17188/1289629

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