Materials Data on Ba4Br6O by Materials Project

Abstract

Ba4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.36 Å. O2- is bonded to four equivalent Ba2+ atoms to form OBa4 tetrahedra that share corners with sixteen BrBa4 tetrahedra and edges with four equivalent BrBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with twelve BrBa4 tetrahedra, an edgeedge with one OBa4 tetrahedra, and edges with four BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent OBa4 tetrahedra, corners with eight equivalent BrBa4 tetrahedra, and edges with six BrBa4 tetrahedra.