Materials Data on BaI2 by Materials Project

Abstract

BaI2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are six shorter (3.55 Å) and three longer (3.79 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.50 Å) and six longer (3.85 Å) Ba–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five Ba2+ atoms to form distorted IBa5 trigonal bipyramids that share corners with six equivalent IBa4 tetrahedra, corners with ten equivalent IBa5 trigonal bipyramids, edges with six equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids. In the second I1- site, I1- is bonded to four Ba2+ atoms to form distorted IBa4 tetrahedra that share corners with ten equivalent IBa4 tetrahedra, corners with six equivalent IBa5 trigonal bipyramids, edges with two equivalent IBa4 tetrahedra, and edges with six equivalent IBa5 trigonal bipyramids.