Materials Data on PbAu2 by Materials Project

Abstract

Au2Pb is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six Au1- and six equivalent Pb2+ atoms to form a mixture of distorted corner, edge, and face-sharing AuPb6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–2.93 Å. There are a spread of Au–Pb bond distances ranging from 3.23–3.47 Å. In the second Au1- site, Au1- is bonded in a 11-coordinate geometry to six Au1- and five equivalent Pb2+ atoms. There are a spread of Au–Au bond distances ranging from 2.87–2.94 Å. There are a spread of Au–Pb bond distances ranging from 3.20–3.53 Å. In the third Au1- site, Au1- is bonded to six Au1- and six equivalent Pb2+ atoms to form a mixture of corner, edge, and face-sharing AuPb6Au6 cuboctahedra. There are a spread of Au–Pb bond distances ranging from 3.32–3.42 Å. Pb2+ is bonded in a 4-coordinate geometry to eleven Au1- atoms.