Materials Data on BaLaCoIrO6 by Materials Project

Abstract

BaLaCoIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 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 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ir5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom.