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All sourcesNASA NTRSDOE OSTI
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↗