Materials Data on ZrTi(PbO3)2 by Materials Project

Abstract

ZrTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–O bond distances ranging from 1.99–2.44 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.