Materials Data on Sm3Pd by Materials Project

Abstract

Sm3Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Pd atoms to form distorted SmSm8Pd4 cuboctahedra that share corners with twelve equivalent SmSm8Pd4 cuboctahedra, edges with eight equivalent SmSm8Pd4 cuboctahedra, edges with eight equivalent PdSm12 cuboctahedra, faces with four equivalent PdSm12 cuboctahedra, and faces with ten equivalent SmSm8Pd4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.54 Å) Sm–Sm bond lengths. All Sm–Pd bond lengths are 3.54 Å. In the second Sm site, Sm is bonded in a square co-planar geometry to eight equivalent Sm and four equivalent Pd atoms. All Sm–Pd bond lengths are 3.16 Å. Pd is bonded to twelve Sm atoms to form PdSm12 cuboctahedra that share corners with four equivalent PdSm12 cuboctahedra, edges with eight equivalent PdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Pd4 cuboctahedra, faces with four equivalent PdSm12 cuboctahedra, and faces with eight equivalent SmSm8Pd4 cuboctahedra.