Materials Data on Ba5Ru2Br2O9 by Materials Project

Abstract

Ba5Ru2Br2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.58 Å. There are one shorter (3.43 Å) and three longer (3.58 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are three shorter (2.73 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Br bond length is 3.31 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.