Materials Data on Ba4Ru3O10 by Materials Project
Ba4Ru3O10 crystallizes in the orthorhombic Cmce 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 2.63–2.99 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 2.75–3.15 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.13 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. All Ru–O bond lengths are 2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom.