Materials Data on Ba3BiRu2O9 by Materials Project

Abstract

Ba3Ru2BiO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.37 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom.