Materials Data on SmMnCo3Cu by Materials Project

Abstract

SmMnCo3Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Mn, twelve equivalent Co, and three equivalent Cu atoms. All Sm–Mn bond lengths are 2.89 Å. All Sm–Co bond lengths are 3.22 Å. All Sm–Cu bond lengths are 2.89 Å. Mn is bonded to three equivalent Sm, six equivalent Co, and three equivalent Cu atoms to form distorted MnSm3Co6Cu3 cuboctahedra that share corners with nine equivalent CuSm3Mn3Co6 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with two equivalent MnSm3Co6Cu3 cuboctahedra, faces with three equivalent CuSm3Mn3Co6 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra. All Mn–Co bond lengths are 2.49 Å. All Mn–Cu bond lengths are 2.89 Å. Co is bonded to four equivalent Sm, two equivalent Mn, four equivalent Co, and two equivalent Cu atoms to form distorted CoSm4Mn2Co4Cu2 cuboctahedra that share corners with four equivalent MnSm3Co6Cu3 cuboctahedra, corners with four equivalent CuSm3Mn3Co6 cuboctahedra, corners with sixteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra, faces with six equivalent MnSm3Co6Cu3 cuboctahedra, faces with six equivalent CuSm3Mn3Co6 cuboctahedra, and faces with ten equivalent CoSm4Mn2Co4Cu2 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Sm, three equivalent Mn, and six equivalent Co atoms to form CuSm3Mn3Co6 cuboctahedra that share corners with nine equivalent MnSm3Co6Cu3 cuboctahedra, corners with twelve equivalent CoSm4Mn2Co4Cu2 cuboctahedra, edges with six equivalent CuSm3Mn3Co6 cuboctahedra, faces with two equivalent CuSm3Mn3Co6 cuboctahedra, faces with three equivalent MnSm3Co6Cu3 cuboctahedra, and faces with eighteen equivalent CoSm4Mn2Co4Cu2 cuboctahedra.