Materials Data on Dy3AlNi8 by Materials Project
Dy3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.84 Å) and three longer (3.08 Å) Dy–Ni bond lengths. All Dy–Al bond lengths are 3.01 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.92 Å) and twelve longer (3.22 Å) Dy–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Dy, six Ni, and one Al atom to form distorted NiDy5AlNi6 cuboctahedra that share corners with two equivalent AlDy6Ni6 cuboctahedra, corners with fifteen equivalent NiDy5AlNi6 cuboctahedra, edges with eight equivalent NiDy5AlNi6 cuboctahedra, faces with three equivalent AlDy6Ni6 cuboctahedra, and faces with eleven equivalent NiDy5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.57 Å. The Ni–Al bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. Al is bonded to six equivalent Dy and six equivalent Ni atoms to form distorted AlDy6Ni6 cuboctahedra that share corners with twelve equivalent NiDy5AlNi6 cuboctahedra, edges with six equivalent AlDy6Ni6 cuboctahedra, and faces with eighteen equivalent NiDy5AlNi6 cuboctahedra.