Materials Data on Al4Ni15Sn by Materials Project

Abstract

Ni15Al4Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Sn2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiAl2Ni8Sn2 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sn2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sn atoms to form distorted NiAl2Ni8Sn2 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiNi8Sn4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.50 Å. Both Ni–Sn bond lengths are 2.63 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Al bond lengths are 2.54 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sn2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiNi8Sn4 cuboctahedra, a faceface with one SnNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Sn2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiAl2Ni8Sn2 cuboctahedra.