Materials Data on Lu3AlNi8 by Materials Project

Abstract

Lu3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.81 Å) and three longer (3.03 Å) Lu–Ni bond lengths. All Lu–Al bond lengths are 2.97 Å. In the second Lu site, Lu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.19 Å) Lu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Lu, six Ni, and one Al atom to form distorted NiLu5AlNi6 cuboctahedra that share corners with two equivalent AlLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5AlNi6 cuboctahedra, edges with eight equivalent NiLu5AlNi6 cuboctahedra, faces with three equivalent AlLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.54 Å. The Ni–Al bond length is 2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. Al is bonded to six equivalent Lu and six equivalent Ni atoms to form distorted AlLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5AlNi6 cuboctahedra, edges with six equivalent AlLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5AlNi6 cuboctahedra.