Materials Data on NdFeNi4 by Materials Project

Abstract

NdFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Nd–Fe bond lengths are 2.88 Å. There are three shorter (2.88 Å) and twelve longer (3.19 Å) Nd–Ni bond lengths. Fe is bonded to three equivalent Nd and nine Ni atoms to form distorted FeNd3Ni9 cuboctahedra that share corners with twenty-one NiNd3Fe3Ni6 cuboctahedra, edges with six equivalent FeNd3Ni9 cuboctahedra, faces with two equivalent FeNd3Ni9 cuboctahedra, and faces with twenty-one NiNd3Fe3Ni6 cuboctahedra. There are six shorter (2.45 Å) and three longer (2.88 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nd, three equivalent Fe, and six equivalent Ni atoms to form distorted NiNd3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeNd3Ni9 cuboctahedra, corners with twelve equivalent NiNd4Fe2Ni6 cuboctahedra, edges with six equivalent NiNd3Fe3Ni6 cuboctahedra, faces with three equivalent FeNd3Ni9 cuboctahedra, and faces with twenty NiNd3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Nd, two equivalent Fe, and six Ni atoms to form NiNd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeNd3Ni9 cuboctahedra, corners with twenty NiNd3Fe3Ni6 cuboctahedra, edges with ten equivalent NiNd4Fe2Ni6 cuboctahedra, faces with six equivalent FeNd3Ni9 cuboctahedra, and faces with sixteen NiNd3Fe3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths.