Materials Data on MgPd3 by Materials Project

Abstract

MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form MgPd12 cuboctahedra that share corners with four equivalent MgPd12 cuboctahedra, corners with twenty-four PdMg4Pd8 cuboctahedra, edges with eight equivalent MgPd12 cuboctahedra, edges with eight equivalent PdMg4Pd4 cuboctahedra, faces with four equivalent MgPd12 cuboctahedra, and faces with six equivalent PdMg4Pd8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.84 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mg and eight equivalent Pd atoms to form distorted PdMg4Pd8 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with twenty PdMg4Pd8 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, faces with four equivalent PdMg4Pd8 cuboctahedra, and faces with six equivalent MgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Mg and four equivalent Pd atoms to form distorted PdMg4Pd4 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with sixteen PdMg4Pd8 cuboctahedra, edges with four equivalent MgPd12 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, and faces with six equivalent PdMg4Pd4 cuboctahedra.