Materials Data on ZnPd4 by Materials Project

Abstract

Pd4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Pd and three equivalent Zn atoms to form a mixture of distorted corner and edge-sharing PdZn3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Zn bond lengths are 2.62 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with fifteen PdZn3Pd3 cuboctahedra, edges with twenty-one PdZn3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.83 Å) Pd–Pd bond lengths. Zn is bonded in a 12-coordinate geometry to six equivalent Pd atoms.