Materials Data on Ba5P3BrO12 by Materials Project

Abstract

Ba5P3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.08 Å. Both Ba–Br bond lengths are 3.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrBa6O6 cuboctahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one Br1- atom. The O–Br bond length is 3.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. Br1- is bonded to six equivalent Ba2+ and six equivalent O2- atoms to form distorted BrBa6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrBa6O6 cuboctahedra.