Materials Data on Ba2SrI6 by Materials Project

Abstract

Ba2SrI6 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.59–3.64 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.35 Å) and four longer (3.78 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.43 Å) and four longer (3.68 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBa2Sr2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.