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DOE OSTI · 1664975

Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (3.28 Å) and two longer (3.32 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (3.16 Å) and four longer (3.17 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 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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2020-07-20. Materials Data on SrCaI4 by Materials Project. https://doi.org/10.17188/1664975

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