Materials Data on Ba5Ru2ClO9 by Materials Project

Abstract

Ba5Ru2O9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.59–3.10 Å. The Ba–Cl bond length is 3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. The Ba–Cl bond length is 2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. The Ba–Cl bond length is 2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.08 Å. Both Ba–Cl bond lengths are 3.38 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ 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 1.94–2.12 Å. In the second Ru+4.50+ site, Ru+4.50+ 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 1.95–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.