Materials Data on CaSm3 by Materials Project

Abstract

CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Sm atoms to form CaSm12 cuboctahedra that share corners with six equivalent CaSm12 cuboctahedra, corners with twelve SmCa4Sm8 cuboctahedra, edges with eighteen SmCa4Sm8 cuboctahedra, faces with eight equivalent CaSm12 cuboctahedra, and faces with twelve SmCa4Sm8 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.71 Å) Ca–Sm bond lengths. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å. In the second Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å. In the third Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å.