Materials Data on BaLu2O4 by Materials Project

Abstract

BaLu2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Lu4 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Lu3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.