Materials Data on Sr2NiIrO6 by Materials Project

Abstract

Sr2IrNiO6 crystallizes in the tetragonal I4/m 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 IrO6 octahedra, and faces with four equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is four shorter (1.95 Å) and two longer (1.96 Å) Ir–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ir5+, and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr4NiIr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ir5+, and one Ni3+ atom.