Materials Data on Ba3Lu2MoO9 by Materials Project

Abstract

Ba3Lu2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent LuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.11 Å) and three longer (2.30 Å) Lu–O bond lengths. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mo–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Lu3+ atoms.