Materials Data on SrIrO3 by Materials Project

Abstract

SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.71 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ir4+ atoms.