Materials Data on YLuO3 by Materials Project

Abstract

(Y0.5Lu0.5)2O3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 Å. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Y3+ atoms to form distorted corner-sharing OY2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and two equivalent Y3+ atoms.