Materials Data on LuTiClO3 by Materials Project

Abstract

LuTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 3-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. There are one shorter (2.76 Å) and two longer (2.90 Å) Lu–Cl bond lengths. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLuTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms.