Materials Data on LaSm3 by Materials Project

Abstract

Sm3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen equivalent SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent La atoms to form SmLa4Sm8 cuboctahedra that share corners with four equivalent LaSm12 cuboctahedra, corners with fourteen SmLa4Sm8 cuboctahedra, edges with six equivalent LaSm12 cuboctahedra, edges with twelve equivalent SmLa4Sm8 cuboctahedra, faces with four equivalent LaSm12 cuboctahedra, and faces with sixteen SmLa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.70 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–La bond lengths. La is bonded to twelve Sm atoms to form LaSm12 cuboctahedra that share corners with six equivalent LaSm12 cuboctahedra, corners with twelve equivalent SmLa4Sm8 cuboctahedra, edges with eighteen SmLa4Sm8 cuboctahedra, faces with eight equivalent LaSm12 cuboctahedra, and faces with twelve SmLa4Sm8 cuboctahedra.