Materials Data on NdAlNi4 by Materials Project
NdNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Ni bond lengths. All Nd–Al bond lengths are 2.97 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Nd, six equivalent Ni, and three equivalent Al atoms to form NiNd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlNd3Ni9 cuboctahedra, corners with twelve equivalent NiNd4Al2Ni6 cuboctahedra, edges with six equivalent NiNd3Al3Ni6 cuboctahedra, faces with three equivalent AlNd3Ni9 cuboctahedra, and faces with twenty NiNd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. All Ni–Al bond lengths are 2.97 Å. In the second Ni site, Ni is bonded to four equivalent Nd, six Ni, and two equivalent Al atoms to form distorted NiNd4Al2Ni6 cuboctahedra that share corners with four equivalent AlNd3Ni9 cuboctahedra, corners with twenty NiNd3Al3Ni6 cuboctahedra, edges with ten equivalent NiNd4Al2Ni6 cuboctahedra, faces with six equivalent AlNd3Ni9 cuboctahedra, and faces with sixteen NiNd3Al3Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.45 Å. Al is bonded to three equivalent Nd and nine Ni atoms to form distorted AlNd3Ni9 cuboctahedra that share corners with twenty-one NiNd3Al3Ni6 cuboctahedra, edges with six equivalent AlNd3Ni9 cuboctahedra, faces with two equivalent AlNd3Ni9 cuboctahedra, and faces with twenty-one NiNd3Al3Ni6 cuboctahedra.