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DOE OSTI · 1288995

Materials Data on Ba2CaI6 by Materials Project

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Abstract

Ba2CaI6 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 six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.

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36 MATERIALS SCIENCEBa-Ca-IBa2CaI6crystal structure

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2020-05-02. Materials Data on Ba2CaI6 by Materials Project. https://doi.org/10.17188/1288995

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