Materials Data on GePbO3 by Materials Project

Abstract

PbGeO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.51 Å. In the second 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 2.35–3.04 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.11 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one Ge4+ atom.