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DOE OSTI · 1288546

Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSrCaI4

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2020-04-30. Materials Data on SrCaI4 by Materials Project. https://doi.org/10.17188/1288546

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