Materials Data on HfPbO3 by Materials Project

Abstract

PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to five O2- atoms to form corner-sharing HfO5 square pyramids. There are a spread of Hf–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms.