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DOE OSTI · 1289147

Materials Data on BaCaI4 by Materials Project

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Abstract

BaCaI4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. Ca2+ is bonded to six I1- atoms to form distorted edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Ca2 tetrahedra.

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36 MATERIALS SCIENCEBa-Ca-IBaCaI4crystal structure

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2020-07-15. Materials Data on BaCaI4 by Materials Project. https://doi.org/10.17188/1289147

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