Materials Data on Sr2IrO4 by Materials Project

Abstract

Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.