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DOE OSTI · 1707545

Materials Data on Sr3CaI8 by Materials Project

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Abstract

Sr3CaI8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.49 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.42 Å. I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSr3CaI8

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2020-04-29. Materials Data on Sr3CaI8 by Materials Project. https://doi.org/10.17188/1707545

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