Materials Data on Ba2SrIrO6 by Materials Project

Abstract

Ba2SrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.07 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.39 Å. Ir is bonded to six equivalent O atoms to form IrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Sr, and one Ir atom.