Materials Data on Sr2NiIrO6 by Materials Project

Abstract

Sr2IrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent IrO6 octahedra, and faces with four equivalent NiO6 octahedra. All Sr–O bond lengths are 2.82 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.94 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ir5+, and one Ni3+ atom.