Materials Data on Ba4OF6 by Materials Project

Abstract

Ba4OF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Ba–O bond length is 2.45 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Ba–O bond length is 2.48 Å. There are three shorter (2.68 Å) and three longer (2.93 Å) Ba–F bond lengths. O2- is bonded to four Ba2+ atoms to form OBa4 tetrahedra that share corners with six equivalent FBa4 tetrahedra and edges with three equivalent FBa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with eight equivalent FBa4 tetrahedra, and an edgeedge with one OBa4 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Ba2+ atoms.