Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 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 3.55–3.67 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 3.59–3.65 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.09 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.