Materials Data on ErFeNi4 by Materials Project

Abstract

ErFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Er–Fe bond lengths are 2.82 Å. There are three shorter (2.82 Å) and twelve longer (3.13 Å) Er–Ni bond lengths. Fe is bonded to three equivalent Er and nine Ni atoms to form distorted FeEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Fe3Ni6 cuboctahedra, edges with six equivalent FeEr3Ni9 cuboctahedra, faces with two equivalent FeEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Fe3Ni6 cuboctahedra. There are six shorter (2.41 Å) and three longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, three equivalent Fe, and six equivalent Ni atoms to form distorted NiEr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Fe2Ni6 cuboctahedra, edges with six equivalent NiEr3Fe3Ni6 cuboctahedra, faces with three equivalent FeEr3Ni9 cuboctahedra, and faces with twenty NiEr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded to four equivalent Er, two equivalent Fe, and six Ni atoms to form distorted NiEr4Fe2Ni6 cuboctahedra that share corners with four equivalent FeEr3Ni9 cuboctahedra, corners with twenty NiEr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiEr4Fe2Ni6 cuboctahedra, faces with six equivalent FeEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Fe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.