Materials Data on Ba4Ru3O10 by Materials Project

Abstract

Ba4Ru3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.