Materials Data on Er3AlNi8 by Materials Project
Er3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.83 Å) and three longer (3.06 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.99 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.21 Å) Er–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Er, six Ni, and one Al atom to form distorted NiEr5AlNi6 cuboctahedra that share corners with two equivalent AlEr6Ni6 cuboctahedra, corners with fifteen equivalent NiEr5AlNi6 cuboctahedra, edges with eight equivalent NiEr5AlNi6 cuboctahedra, faces with three equivalent AlEr6Ni6 cuboctahedra, and faces with eleven equivalent NiEr5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. Al is bonded to six equivalent Er and six equivalent Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5AlNi6 cuboctahedra, edges with six equivalent AlEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5AlNi6 cuboctahedra.