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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.17 Å. All Er–Al bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Er–Ni bond lengths. All Er–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, six equivalent Ni, and three equivalent Al atoms to form NiEr3Al3Ni6 cuboctahedra that share corners with nine equivalent AlEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Al2Ni6 cuboctahedra, edges with six equivalent NiEr3Al3Ni6 cuboctahedra, faces with three equivalent AlEr3Ni9 cuboctahedra, and faces with twenty NiEr3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form distorted NiEr4Al2Ni6 cuboctahedra that share corners with four equivalent AlEr3Ni9 cuboctahedra, corners with twenty NiEr3Al3Ni6 cuboctahedra, edges with ten equivalent NiEr4Al2Ni6 cuboctahedra, faces with six equivalent AlEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Er and nine Ni atoms to form distorted AlEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Al3Ni6 cuboctahedra, edges with six equivalent AlEr3Ni9 cuboctahedra, faces with two equivalent AlEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗