Materials Data on Ba3Lu4O9 by Materials Project
Ba3Lu4O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.36 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.37 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.35 Å) Lu–O bond lengths. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.24 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Lu3+ atoms to form a mixture of distorted face and corner-sharing OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Lu3+ atoms.