Materials Data on TePbO3 by Materials Project

Abstract

PbTeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.22 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.26 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Te4+ atom.