Materials Data on Ba2LuBiO6 by Materials Project

Abstract

Ba2LuBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 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 LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.15 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Lu–O bond lengths are 2.18 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.13 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Lu3+, and one Bi5+ atom.