Materials Data on TbAlNi4 by Materials Project

Abstract

TbNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.91 Å) and twelve longer (3.17 Å) Tb–Ni bond lengths. All Tb–Al bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Al atoms to form NiTb3Al3Ni6 cuboctahedra that share corners with nine equivalent AlTb3Ni9 cuboctahedra, corners with twelve equivalent NiTb4Al2Ni6 cuboctahedra, edges with six equivalent NiTb3Al3Ni6 cuboctahedra, faces with three equivalent AlTb3Ni9 cuboctahedra, and faces with twenty NiTb3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.91 Å. In the second Ni site, Ni is bonded to four equivalent Tb, six Ni, and two equivalent Al atoms to form distorted NiTb4Al2Ni6 cuboctahedra that share corners with four equivalent AlTb3Ni9 cuboctahedra, corners with twenty NiTb3Al3Ni6 cuboctahedra, edges with ten equivalent NiTb4Al2Ni6 cuboctahedra, faces with six equivalent AlTb3Ni9 cuboctahedra, and faces with sixteen NiTb3Al3Ni6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Tb and nine Ni atoms to form distorted AlTb3Ni9 cuboctahedra that share corners with twenty-one NiTb3Al3Ni6 cuboctahedra, edges with six equivalent AlTb3Ni9 cuboctahedra, faces with two equivalent AlTb3Ni9 cuboctahedra, and faces with twenty-one NiTb3Al3Ni6 cuboctahedra.