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DOE OSTI · 1290695

Materials Data on BaCa2I6 by Materials Project

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Abstract

BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCEBa-Ca-IBaCa2I6crystal structure

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2020-07-20. Materials Data on BaCa2I6 by Materials Project. https://doi.org/10.17188/1290695

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DOE OSTI2026

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