Materials Data on Sr3Ir2O7 by Materials Project

Abstract

Sr3Ir2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ir4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 0°.