Materials Data on LaFeNi4 by Materials Project

Abstract

LaNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All La–Fe bond lengths are 2.91 Å. There are three shorter (2.91 Å) and twelve longer (3.21 Å) La–Ni bond lengths. Fe is bonded to three equivalent La and nine Ni atoms to form distorted FeLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Fe3Ni6 cuboctahedra, edges with six equivalent FeLa3Ni9 cuboctahedra, faces with two equivalent FeLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Fe3Ni6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.91 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, three equivalent Fe, and six equivalent Ni atoms to form distorted NiLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Fe2Ni6 cuboctahedra, edges with six equivalent NiLa3Fe3Ni6 cuboctahedra, faces with three equivalent FeLa3Ni9 cuboctahedra, and faces with twenty NiLa3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Fe, and six Ni atoms to form NiLa4Fe2Ni6 cuboctahedra that share corners with four equivalent FeLa3Ni9 cuboctahedra, corners with twenty NiLa3Fe3Ni6 cuboctahedra, edges with ten equivalent NiLa4Fe2Ni6 cuboctahedra, faces with six equivalent FeLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.