Materials Data on Zn3Pd by Materials Project

Abstract

PdZn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Zn atoms to form PdZn12 cuboctahedra that share corners with four equivalent PdZn12 cuboctahedra, edges with eight equivalent PdZn12 cuboctahedra, edges with sixteen equivalent ZnZn8Pd4 cuboctahedra, faces with four equivalent PdZn12 cuboctahedra, and faces with eight equivalent ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and eight longer (2.79 Å) Pd–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Pd and eight Zn atoms to form distorted ZnZn8Pd4 cuboctahedra that share corners with twelve equivalent ZnZn8Pd4 cuboctahedra, edges with eight equivalent PdZn12 cuboctahedra, edges with eight equivalent ZnZn8Pd4 cuboctahedra, faces with four equivalent PdZn12 cuboctahedra, and faces with ten equivalent ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to four equivalent Pd and eight equivalent Zn atoms.