Materials Data on Sr3Ir2O7 by Materials Project

Abstract

Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.46 Å) and two longer (2.62 Å) Sr–O bond lengths. Ir4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ir–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ir4+ atom.