Materials Data on Al3(Ni10B3)2 by Materials Project
Ni20Al3B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to nine Ni, three Al, and two equivalent B atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.61 Å. There are one shorter (2.50 Å) and two longer (2.88 Å) Ni–Al bond lengths. Both Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded to six equivalent Ni, one Al, and three equivalent B atoms to form NiAlNi6B3 tetrahedra that share corners with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi12 cuboctahedra, edges with three equivalent NiAlNi6B3 tetrahedra, edges with three equivalent AlNi16 tetrahedra, a faceface with one AlNi16 tetrahedra, and faces with six equivalent NiAlNi6B3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share edges with twenty-four equivalent NiAlNi6B3 tetrahedra and faces with eight equivalent AlNi16 tetrahedra. In the second Al site, Al is bonded to sixteen Ni atoms to form distorted AlNi16 tetrahedra that share edges with six equivalent AlNi16 tetrahedra, edges with twelve equivalent NiAlNi6B3 tetrahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with four equivalent NiAlNi6B3 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.