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DOE OSTI2020

Materials Data on NdAl2Cu9 by Materials Project

NdCu9Al2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Cu atoms. There are a spread of Nd–Cu bond distances ranging from 3.17–3.31 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to two equivalent Nd, eight equivalent Cu, and four equivalent Al atoms. All Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Nd, eight Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.83 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Cu–Al bond lengths. Al is bonded in a distorted q6 geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Al2Cu)4 by Materials Project

Al8Cu4Nd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.40 Å. There are four shorter (3.11 Å) and eight longer (3.26 Å) Nd–Al bond lengths. Cu is bonded to two equivalent Nd, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuNd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Nd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAlCu by Materials Project

NdCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.99 Å) and four longer (3.00 Å) Nd–Cu bond lengths. There are two shorter (3.27 Å) and four longer (3.32 Å) Nd–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 Nd and six equivalent Al atoms. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Al atoms. All Cu–Al bond lengths are 2.83 Å. Al is bonded in a 12-coordinate geometry to six equivalent Nd, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl3Cu by Materials Project

NdCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Nd–Cu bond lengths are 3.31 Å. There are four shorter (3.15 Å) and eight longer (3.40 Å) Nd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Nd and five Al atoms. There are one shorter (2.39 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent Nd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Nd and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAlCu4 by Materials Project

NdCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.35 Å) Nd–Cu bond lengths. All Nd–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd, six equivalent Cu, and three equivalent Al atoms to form CuNd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlNd3Cu9 cuboctahedra, corners with twelve equivalent CuNd4Al2Cu6 cuboctahedra, edges with six equivalent CuNd3Al3Cu6 cuboctahedra, faces with three equivalent AlNd3Cu9 cuboctahedra, and faces with twenty CuNd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent Nd, six Cu, and two equivalent Al atoms to form distorted CuNd4Al2Cu6 cuboctahedra that share corners with four equivalent AlNd3Cu9 cuboctahedra, corners with twenty CuNd3Al3Cu6 cuboctahedra, edges with ten equivalent CuNd4Al2Cu6 cuboctahedra, faces with six equivalent AlNd3Cu9 cuboctahedra, and faces with sixteen CuNd3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.55 Å. Al is bonded to three equivalent Nd and nine Cu atoms to form distorted AlNd3Cu9 cuboctahedra that share corners with twenty-one CuNd3Al3Cu6 cuboctahedra, edges with six equivalent AlNd3Cu9 cuboctahedra, faces with two equivalent AlNd3Cu9 cuboctahedra, and faces with twenty-one CuNd3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗