Materials Data on TiPbO3 by Materials Project

Abstract

PbTiO3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. Pb2+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.26–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and three equivalent Pb2+ atoms.