Materials Data on Ba5Ru2O11 by Materials Project

Abstract

Ba5Ru2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.63–3.23 Å. In the second 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 a spread of Ba–O bond distances ranging from 3.02–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 Å. Ru6+ 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 a spread of Ru–O bond distances ranging from 1.91–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru6+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ru6+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru6+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Ru6+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.