Materials Data on Hf2Al3Ni by Materials Project

Abstract

Hf2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.12 Å) and three longer (3.19 Å) Hf–Hf bond lengths. All Hf–Ni bond lengths are 3.07 Å. There are three shorter (2.97 Å) and six longer (3.05 Å) Hf–Al bond lengths. Ni is bonded to six equivalent Hf and six equivalent Al atoms to form NiHf6Al6 cuboctahedra that share corners with six equivalent NiHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent NiHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.55 Å. Al is bonded to six equivalent Hf, two equivalent Ni, and four equivalent Al atoms to form distorted AlHf6Al4Ni2 cuboctahedra that share corners with four equivalent NiHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ni2 cuboctahedra, edges with six equivalent AlHf6Al4Ni2 cuboctahedra, faces with six equivalent NiHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.62 Å.