Materials Data on TaAlNi6 by Materials Project
TaNi6Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with six equivalent TaNi12 cuboctahedra, corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with eighteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Ta–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.66 Å. Both Ni–Al bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Al2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. Both Ni–Al bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Al atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen equivalent NiTa2Al2Ni8 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiTa2Al2Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with sixteen NiTa2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.55 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, edges with twenty-four NiTa2Al2Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa2Al2Ni8 cuboctahedra.