Materials Data on AlCoNi6 by Materials Project

Abstract

CoNi6Al is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co is bonded to twelve Ni atoms to form CoNi12 cuboctahedra that share corners with four equivalent CoNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CoNi12 cuboctahedra, and faces with twelve NiCo4Ni8 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.49 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent CoNi12 cuboctahedra, edges with sixteen equivalent NiAl2Co2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent Co and eight equivalent Ni atoms to form NiCo4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Co2Ni8 cuboctahedra, faces with four equivalent CoNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Co, eight Ni, and two equivalent Al atoms to form NiAl2Co2Ni8 cuboctahedra that share corners with twelve equivalent NiAl2Co2Ni8 cuboctahedra, edges with four equivalent CoNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent CoNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent CoNi12 cuboctahedra, edges with twenty-four NiCo4Ni8 cuboctahedra, faces with two equivalent CoNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.