Materials Data on SmFeNi4 by Materials Project

Abstract

SmFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Sm–Fe bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Sm–Ni bond lengths. Fe is bonded to three equivalent Sm and nine Ni atoms to form distorted FeSm3Ni9 cuboctahedra that share corners with twenty-one NiSm3Fe3Ni6 cuboctahedra, edges with six equivalent FeSm3Ni9 cuboctahedra, faces with two equivalent FeSm3Ni9 cuboctahedra, and faces with twenty-one NiSm3Fe3Ni6 cuboctahedra. There are six shorter (2.44 Å) and three longer (2.87 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Sm, three equivalent Fe, and six equivalent Ni atoms to form distorted NiSm3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm4Fe2Ni6 cuboctahedra, edges with six equivalent NiSm3Fe3Ni6 cuboctahedra, faces with three equivalent FeSm3Ni9 cuboctahedra, and faces with twenty NiSm3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Sm, two equivalent Fe, and six Ni atoms to form NiSm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeSm3Ni9 cuboctahedra, corners with twenty NiSm3Fe3Ni6 cuboctahedra, edges with ten equivalent NiSm4Fe2Ni6 cuboctahedra, faces with six equivalent FeSm3Ni9 cuboctahedra, and faces with sixteen NiSm3Fe3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths.