Materials Data on LaAlCuNi3 by Materials Project

Abstract

LaNi3CuAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve equivalent Ni, three equivalent Cu, and three equivalent Al atoms. All La–Ni bond lengths are 3.25 Å. All La–Cu bond lengths are 3.02 Å. All La–Al bond lengths are 3.02 Å. Ni is bonded to four equivalent La, four equivalent Ni, two equivalent Cu, and two equivalent Al atoms to form distorted NiLa4Al2Cu2Ni4 cuboctahedra that share corners with four equivalent CuLa3Al3Ni6 cuboctahedra, corners with sixteen equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with ten equivalent NiLa4Al2Cu2Ni4 cuboctahedra, faces with six equivalent CuLa3Al3Ni6 cuboctahedra, and faces with ten equivalent NiLa4Al2Cu2Ni4 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Cu bond lengths are 2.44 Å. Both Ni–Al bond lengths are 2.45 Å. Cu is bonded to three equivalent La, six equivalent Ni, and three equivalent Al atoms to form distorted CuLa3Al3Ni6 cuboctahedra that share corners with twelve equivalent NiLa4Al2Cu2Ni4 cuboctahedra, edges with six equivalent CuLa3Al3Ni6 cuboctahedra, faces with two equivalent CuLa3Al3Ni6 cuboctahedra, and faces with eighteen equivalent NiLa4Al2Cu2Ni4 cuboctahedra. All Cu–Al bond lengths are 3.02 Å. Al is bonded in a 12-coordinate geometry to three equivalent La, six equivalent Ni, and three equivalent Cu atoms.