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DOE OSTI · 1738567

Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one SrCaI4 sheet oriented in the (1, 0, 0) direction. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share edges with two equivalent SrI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent SrI6 octahedra. There are two shorter (3.17 Å) and four longer (3.19 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, 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 structureSrCaI4

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2020-05-09. Materials Data on SrCaI4 by Materials Project. https://doi.org/10.17188/1738567

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