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DOE OSTI · 1289131

Materials Data on BaCaI4 by Materials Project

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Abstract

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.60 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 3.40–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.

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36 MATERIALS SCIENCEBa-Ca-IBaCaI4crystal structure

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2020-07-23. Materials Data on BaCaI4 by Materials Project. https://doi.org/10.17188/1289131

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