Materials Data on CaIrO3 by Materials Project

Abstract

CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. Ir4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.34 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four equivalent Ir4+ atoms.