Materials Data on K3PbAu5 by Materials Project

Abstract

K3Au5Pb crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. There are two shorter (3.60 Å) and four longer (3.66 Å) K–Au bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten Au1- atoms. There are a spread of K–Au bond distances ranging from 3.41–3.76 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 10-coordinate geometry to six K1+, three Au1-, and one Pb2+ atom. There are two shorter (2.82 Å) and one longer (2.90 Å) Au–Au bond lengths. The Au–Pb bond length is 2.77 Å. In the second Au1- site, Au1- is bonded to six equivalent K1+ and six Au1- atoms to form a mixture of face and edge-sharing AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.91 Å. In the third Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent K1+ and six Au1- atoms. Both Au–Au bond lengths are 2.89 Å. Pb2+ is bonded in a distorted water-like geometry to two equivalent Au1- atoms.