Materials Data on Ba4I6O by Materials Project
Ba4OI6 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 distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.