Materials Data on Sm3Hf by Materials Project

Abstract

Sm3Hf is beta Cu3Ti-like structured and 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 Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with twelve equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Hf bond lengths are 3.48 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Hf atoms to form SmSm8Hf4 cuboctahedra that share corners with four equivalent SmSm8Hf4 cuboctahedra, corners with eight equivalent HfSm12 cuboctahedra, edges with twenty-four SmSm8Hf4 cuboctahedra, faces with six equivalent HfSm12 cuboctahedra, and faces with twelve SmSm8Hf4 cuboctahedra. All Sm–Hf bond lengths are 3.50 Å. Hf is bonded to twelve Sm atoms to form HfSm12 cuboctahedra that share corners with four equivalent HfSm12 cuboctahedra, corners with eight equivalent SmSm8Hf4 cuboctahedra, edges with eight equivalent HfSm12 cuboctahedra, edges with sixteen equivalent SmSm8Hf4 cuboctahedra, faces with four equivalent HfSm12 cuboctahedra, and faces with fourteen SmSm8Hf4 cuboctahedra.