Materials Data on Sr2FeIrO6 by Materials Project
Sr2FeIrO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Ir5+ atom.