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DOE OSTI · 1289489

Materials Data on Sr3CaI8 by Materials Project

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Abstract

Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, 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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2020-07-15. Materials Data on Sr3CaI8 by Materials Project. https://doi.org/10.17188/1289489

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