Materials Data on LuTiO3 by Materials Project

Abstract

LuTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.70 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OLu2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Ti3+ atoms.