Materials Data on Bi12PbO20 by Materials Project

Abstract

PbBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Pb4+ is bonded to four equivalent O2- atoms to form PbO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Pb–O bond lengths are 2.11 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one PbO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Pb4+ and three equivalent Bi3+ atoms to form corner-sharing OBi3Pb tetrahedra.