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DOE OSTI · 1298457

Materials Data on Sr2CaI6 by Materials Project

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Abstract

Sr2CaI6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.57 Å. Ca2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 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 to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSr2CaI6

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2020-04-30. Materials Data on Sr2CaI6 by Materials Project. https://doi.org/10.17188/1298457

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DOE OSTI2026

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