Materials Data on GdAlNi4 by Materials Project

Abstract

GdNi4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–3.14 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Gd–Al bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Gd, six Ni, and three equivalent Al atoms to form NiGd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlGd3Ni9 cuboctahedra, corners with twelve NiGd4Al2Ni6 cuboctahedra, edges with six equivalent NiGd3Al3Ni6 cuboctahedra, faces with three equivalent AlGd3Ni9 cuboctahedra, and faces with twenty NiGd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.37 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. Both Ni–Al bond lengths are 2.39 Å. In the third Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. Both Ni–Al bond lengths are 2.39 Å. Al is bonded to three equivalent Gd and nine Ni atoms to form distorted AlGd3Ni9 cuboctahedra that share corners with twenty-one NiGd3Al3Ni6 cuboctahedra, edges with six equivalent AlGd3Ni9 cuboctahedra, faces with two equivalent AlGd3Ni9 cuboctahedra, and faces with twenty-one NiGd3Al3Ni6 cuboctahedra.