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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoAlCu by Materials Project

HoCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.91 Å) Ho–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.22 Å) Ho–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ho and six equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Al atoms. All Cu–Al bond lengths are 2.72 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ho, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Al2Cu)4 by Materials Project

HoCu4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ho–Cu bond lengths are 3.36 Å. There are four shorter (3.06 Å) and eight longer (3.19 Å) Ho–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.55 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAlCu4 by Materials Project

HoCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.27 Å) Ho–Cu bond lengths. All Ho–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, six equivalent Cu, and three equivalent Al atoms to form CuHo3Al3Cu6 cuboctahedra that share corners with nine equivalent AlHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Al2Cu6 cuboctahedra, edges with six equivalent CuHo3Al3Cu6 cuboctahedra, faces with three equivalent AlHo3Cu9 cuboctahedra, and faces with twenty CuHo3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Ho, six Cu, and two equivalent Al atoms to form distorted CuHo4Al2Cu6 cuboctahedra that share corners with four equivalent AlHo3Cu9 cuboctahedra, corners with twenty CuHo3Al3Cu6 cuboctahedra, edges with ten equivalent CuHo4Al2Cu6 cuboctahedra, faces with six equivalent AlHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Al3Cu6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Ho and nine Cu atoms to form distorted AlHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Al3Cu6 cuboctahedra, edges with six equivalent AlHo3Cu9 cuboctahedra, faces with two equivalent AlHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗