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DOE OSTI · 1289477

Materials Data on BaCa2I6 by Materials Project

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Abstract

BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, 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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2020-07-15. Materials Data on BaCa2I6 by Materials Project. https://doi.org/10.17188/1289477

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