Materials Data on Ba8P5Br by Materials Project
Ba8P5Br crystallizes in the tetragonal I-4 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 five P3- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.16–3.77 Å. The Ba–Br bond length is 3.77 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing BaP5Br octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of Ba–P bond distances ranging from 3.19–3.62 Å. The Ba–Br bond length is 3.40 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. Br1- is bonded in a 8-coordinate geometry to eight Ba2+ atoms.