Materials Data on Ba(IrO3)2 by Materials Project

Abstract

Ba(IrO3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.04 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.93–2.02 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ir5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms.