Materials Data on Ba2SrI6 by Materials Project

Abstract

Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with six equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Ba–I bond distances ranging from 3.44–3.60 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with four equivalent BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are two shorter (3.32 Å) and four longer (3.36 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.