Materials Data on Zr2Al3Ni by Materials Project

Abstract

Zr2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Ni bond lengths are 3.09 Å. There are three shorter (2.99 Å) and six longer (3.07 Å) Zr–Al bond lengths. Ni is bonded to six equivalent Zr and six equivalent Al atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent NiZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent NiZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Ni, and four equivalent Al atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent NiZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent AlZr6Al4Ni2 cuboctahedra, faces with six equivalent NiZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.64 Å.