Materials Data on TbTiClO3 by Materials Project

Abstract

TbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.50 Å. There are a spread of Tb–Cl bond distances ranging from 2.87–3.18 Å. 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 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 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 Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tb3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTbTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Tb3+ atoms.