Materials Data on TiAlNi6 by Materials Project

Abstract

TiNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. 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 TiNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 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 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form NiTi2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTi2Al2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent TiNi12 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 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.