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DOE OSTI · 1290693

Materials Data on BaCaI4 by Materials Project

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Abstract

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.

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36 MATERIALS SCIENCEBa-Ca-IBaCaI4crystal structure

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2020-07-20. Materials Data on BaCaI4 by Materials Project. https://doi.org/10.17188/1290693

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