Materials Data on Ba2LaIrO6 by Materials Project

Abstract

Ba2LaIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) La–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom.