Materials Data on Ba2YOsO6 by Materials Project

Abstract

Ba2YOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 3.00 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.24 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Os5+ atom.