Materials Data on LuTlO3 by Materials Project

Abstract

LuTlO3 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 44–45°. There are four shorter (2.20 Å) and two longer (2.28 Å) Lu–O bond lengths. Tl3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OLu2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Tl3+ atom.