Materials Data on LaFeCuNi3 by Materials Project

Abstract

LaFeNi3Cu 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, twelve equivalent Ni, and three equivalent Cu atoms. All La–Fe bond lengths are 2.93 Å. All La–Ni bond lengths are 3.22 Å. All La–Cu bond lengths are 2.93 Å. Fe is bonded to three equivalent La, six equivalent Ni, and three equivalent Cu atoms to form distorted FeLa3Cu3Ni6 cuboctahedra that share corners with nine equivalent CuLa3Fe3Ni6 cuboctahedra, corners with twelve equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with six equivalent FeLa3Cu3Ni6 cuboctahedra, faces with two equivalent FeLa3Cu3Ni6 cuboctahedra, faces with three equivalent CuLa3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra. All Fe–Ni bond lengths are 2.45 Å. All Fe–Cu bond lengths are 2.93 Å. Ni is bonded to four equivalent La, two equivalent Fe, four equivalent Ni, and two equivalent Cu atoms to form NiLa4Fe2Cu2Ni4 cuboctahedra that share corners with four equivalent FeLa3Cu3Ni6 cuboctahedra, corners with four equivalent CuLa3Fe3Ni6 cuboctahedra, corners with sixteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with ten equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, faces with six equivalent FeLa3Cu3Ni6 cuboctahedra, faces with six equivalent CuLa3Fe3Ni6 cuboctahedra, and faces with ten equivalent NiLa4Fe2Cu2Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.46 Å. Cu is bonded to three equivalent La, three equivalent Fe, and six equivalent Ni atoms to form distorted CuLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeLa3Cu3Ni6 cuboctahedra, corners with twelve equivalent NiLa4Fe2Cu2Ni4 cuboctahedra, edges with six equivalent CuLa3Fe3Ni6 cuboctahedra, faces with two equivalent CuLa3Fe3Ni6 cuboctahedra, faces with three equivalent FeLa3Cu3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Fe2Cu2Ni4 cuboctahedra.