Materials Data on SnPd3 by Materials Project

Abstract

Pd3Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Sn atoms. All Pd–Pd bond lengths are 2.81 Å. All Pd–Sn bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 3.09 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Pd and three equivalent Sn atoms. All Pd–Pd bond lengths are 2.81 Å. All Pd–Sn bond lengths are 2.73 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of edge, face, and corner-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 3.09–6.17 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pd atoms.