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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoAlNi4 by Materials Project

HoNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.78–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing NiHo4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. Both Ni–Al bond lengths are 2.43 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAlNi4 by Materials Project

HoNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho 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) Ho–Ni bond lengths. All Ho–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ho, six equivalent Ni, and three equivalent Al atoms to form NiHo3Al3Ni6 cuboctahedra that share corners with nine equivalent AlHo3Ni9 cuboctahedra, corners with twelve equivalent NiHo4Al2Ni6 cuboctahedra, edges with six equivalent NiHo3Al3Ni6 cuboctahedra, faces with three equivalent AlHo3Ni9 cuboctahedra, and faces with twenty NiHo3Al3Ni6 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 Ho, six Ni, and two equivalent Al atoms to form distorted NiHo4Al2Ni6 cuboctahedra that share corners with four equivalent AlHo3Ni9 cuboctahedra, corners with twenty NiHo3Al3Ni6 cuboctahedra, edges with ten equivalent NiHo4Al2Ni6 cuboctahedra, faces with six equivalent AlHo3Ni9 cuboctahedra, and faces with sixteen NiHo3Al3Ni6 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 Ho and nine Ni atoms to form distorted AlHo3Ni9 cuboctahedra that share corners with twenty-one NiHo3Al3Ni6 cuboctahedra, edges with six equivalent AlHo3Ni9 cuboctahedra, faces with two equivalent AlHo3Ni9 cuboctahedra, and faces with twenty-one NiHo3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗