Materials Data on BaPb3 by Materials Project

Abstract

BaPb3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are three shorter (3.72 Å) and nine longer (3.73 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) Ba–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Ba and six Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.53 Å. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four Ba and four equivalent Pb atoms.