Materials Data on AlNi6Pd by Materials Project

Abstract

PdNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Ni atoms to form PdNi12 cuboctahedra that share corners with four equivalent PdNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent PdNi12 cuboctahedra, and faces with twelve NiNi8Pd4 cuboctahedra. There are four shorter (2.54 Å) and eight longer (2.60 Å) Pd–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 NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent PdNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pd2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Pd and eight equivalent Ni atoms to form distorted NiNi8Pd4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pd2 cuboctahedra, faces with four equivalent PdNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the third Ni site, Ni is bonded to two equivalent Pd, eight Ni, and two equivalent Al atoms to form distorted NiAl2Ni8Pd2 cuboctahedra that share corners with twelve equivalent NiAl2Ni8Pd2 cuboctahedra, edges with four equivalent PdNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent PdNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.50 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent PdNi12 cuboctahedra, edges with twenty-four NiNi8Pd4 cuboctahedra, faces with two equivalent PdNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.