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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm(Al2Cu)4 by Materials Project

Sm(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Sm–Cu bond lengths are 3.38 Å. There are four shorter (3.08 Å) and eight longer (3.23 Å) Sm–Al bond lengths. Cu is bonded to two equivalent Sm, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing CuSm2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. There are four shorter (2.57 Å) and four longer (2.70 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 Sm, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlCu by Materials Project

SmCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.96 Å) and one longer (2.97 Å) Sm–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.29 Å) Sm–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Al atoms. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Al atoms. All Cu–Al bond lengths are 2.81 Å. Al is bonded in a 12-coordinate geometry to six equivalent Sm, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlCu by Materials Project

SmCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Al atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Sm–Cu bond lengths. There are two shorter (3.18 Å) and four longer (3.23 Å) Sm–Al bond lengths. Cu is bonded to six equivalent Sm, two equivalent Cu, and four equivalent Al atoms to form CuSm6Al4Cu2 cuboctahedra that share corners with eight equivalent AlSm6Al2Cu4 cuboctahedra, corners with ten equivalent CuSm6Al4Cu2 cuboctahedra, edges with six equivalent CuSm6Al4Cu2 cuboctahedra, faces with six equivalent CuSm6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlSm6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. All Cu–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Sm, four equivalent Cu, and two equivalent Al atoms to form AlSm6Al2Cu4 cuboctahedra that share corners with eight equivalent CuSm6Al4Cu2 cuboctahedra, corners with ten equivalent AlSm6Al2Cu4 cuboctahedra, edges with six equivalent AlSm6Al2Cu4 cuboctahedra, faces with six equivalent AlSm6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuSm6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAl3Cu by Materials Project

SmCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Sm–Cu bond lengths are 3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.39 Å. Cu is bonded in a 5-coordinate geometry to four equivalent Sm and five Al atoms. There are one shorter (2.35 Å) and four longer (2.45 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Sm and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Sm and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlCu4 by Materials Project

SmCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.04 Å) and twelve longer (3.31 Å) Sm–Cu bond lengths. All Sm–Al bond lengths are 3.04 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Sm, six equivalent Cu, and three equivalent Al atoms to form CuSm3Al3Cu6 cuboctahedra that share corners with nine equivalent AlSm3Cu9 cuboctahedra, corners with twelve equivalent CuSm4Al2Cu6 cuboctahedra, edges with six equivalent CuSm3Al3Cu6 cuboctahedra, faces with three equivalent AlSm3Cu9 cuboctahedra, and faces with twenty CuSm3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 3.04 Å. In the second Cu site, Cu is bonded to four equivalent Sm, six Cu, and two equivalent Al atoms to form distorted CuSm4Al2Cu6 cuboctahedra that share corners with four equivalent AlSm3Cu9 cuboctahedra, corners with twenty CuSm3Al3Cu6 cuboctahedra, edges with ten equivalent CuSm4Al2Cu6 cuboctahedra, faces with six equivalent AlSm3Cu9 cuboctahedra, and faces with sixteen CuSm3Al3Cu6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.66 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Sm and nine Cu atoms to form distorted AlSm3Cu9 cuboctahedra that share corners with twenty-one CuSm3Al3Cu6 cuboctahedra, edges with six equivalent AlSm3Cu9 cuboctahedra, faces with two equivalent AlSm3Cu9 cuboctahedra, and faces with twenty-one CuSm3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗