Materials Data on AcSm3 by Materials Project

Abstract

AcSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Sm atoms to form AcSm12 cuboctahedra that share corners with six equivalent AcSm12 cuboctahedra, corners with twelve SmAc4Sm8 cuboctahedra, edges with eighteen SmAc4Sm8 cuboctahedra, faces with eight equivalent AcSm12 cuboctahedra, and faces with twelve SmAc4Sm8 cuboctahedra. There are six shorter (3.73 Å) and six longer (3.76 Å) Ac–Sm bond lengths. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the second Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the third Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are one shorter (3.63 Å) and one longer (3.82 Å) Sm–Sm bond lengths.