Materials Data on Ba4OF6 by Materials Project

Abstract

Ba4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded to one O2- and six F1- atoms to form a mixture of distorted edge and corner-sharing BaOF6 pentagonal bipyramids. The Ba–O bond length is 2.58 Å. There are a spread of Ba–F bond distances ranging from 2.65–2.79 Å. O2- is bonded to four equivalent Ba2+ atoms to form OBa4 tetrahedra that share corners with sixteen FBa4 tetrahedra and edges with four equivalent FBa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with twelve FBa4 tetrahedra, an edgeedge with one OBa4 tetrahedra, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form FBa4 tetrahedra that share corners with four equivalent OBa4 tetrahedra, corners with eight equivalent FBa4 tetrahedra, and edges with six FBa4 tetrahedra.