Materials Data on Ba4Br6O by Materials Project

Abstract

Ba4OBr6 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 1-coordinate geometry to one O2- and seven Br1- atoms. The Ba–O bond length is 2.57 Å. There are a spread of Ba–Br bond distances ranging from 3.32–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.56 Å. There are three shorter (3.40 Å) and three longer (3.48 Å) Ba–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.