Materials Data on YFeNi4 by Materials Project

Abstract

YFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Y–Fe bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.16 Å) Y–Ni bond lengths. Fe is bonded to three equivalent Y and nine Ni atoms to form distorted FeY3Ni9 cuboctahedra that share corners with twenty-one NiY3Fe3Ni6 cuboctahedra, edges with six equivalent FeY3Ni9 cuboctahedra, faces with two equivalent FeY3Ni9 cuboctahedra, and faces with twenty-one NiY3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Y, three equivalent Fe, and six equivalent Ni atoms to form distorted NiY3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeY3Ni9 cuboctahedra, corners with twelve equivalent NiY4Fe2Ni6 cuboctahedra, edges with six equivalent NiY3Fe3Ni6 cuboctahedra, faces with three equivalent FeY3Ni9 cuboctahedra, and faces with twenty NiY3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Y, two equivalent Fe, and six Ni atoms to form NiY4Fe2Ni6 cuboctahedra that share corners with four equivalent FeY3Ni9 cuboctahedra, corners with twenty NiY3Fe3Ni6 cuboctahedra, edges with ten equivalent NiY4Fe2Ni6 cuboctahedra, faces with six equivalent FeY3Ni9 cuboctahedra, and faces with sixteen NiY3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.