Materials Data on SmY(Co2Ni3)2 by Materials Project

Abstract

SmY(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Y–Co bond lengths are 2.83 Å. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Y, four Co, and four Ni atoms to form a mixture of face, edge, and corner-sharing NiSm2Y2Co4Ni4 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Ni–Ni bond lengths.