Materials Data on MgPd3 by Materials Project

Abstract

MgPd3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Mg–Pd bond lengths are 2.68 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of corner, edge, and face-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å. All Pd–Pd bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form a mixture of corner, edge, and face-sharing PdPd16 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.83–5.74 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pd atoms. All Pd–Mg bond lengths are 2.68 Å.