Materials Data on Ba3LaIr2O9 by Materials Project

Abstract

Ba3LaIr2O9 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 2.82–3.45 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, faces with two equivalent LaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.17 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.33 Å) and four longer (2.34 Å) La–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ir+4.50+ atom.