Materials Data on BaIrO3 by Materials Project

Abstract

BaIrO3 is Orthorhombic Perovskite-like structured and 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 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 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 2.61–3.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms.