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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd(Al2Cu)4 by Materials Project

Gd(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.37 Å. There are four shorter (3.06 Å) and eight longer (3.22 Å) Gd–Al bond lengths. Cu is bonded to two equivalent Gd, two equivalent Cu, and eight Al atoms to form a mixture of distorted corner, edge, and face-sharing CuGd2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.69 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 Gd, four equivalent Cu, and six Al atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Gd, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl3Cu by Materials Project

Al3CuGd crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Gd–Cu bond lengths are 3.24 Å. There are four shorter (3.10 Å) and eight longer (3.37 Å) Gd–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Gd and five Al atoms. There are one shorter (2.35 Å) and four longer (2.44 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 Gd and one Cu atom. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Gd and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlCu by Materials Project

GdCuAl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Cu and six Al atoms. There are a spread of Gd–Cu bond distances ranging from 2.93–2.97 Å. There are two shorter (3.22 Å) and four longer (3.26 Å) Gd–Al bond lengths. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Cu and six Al atoms. There are a spread of Gd–Cu bond distances ranging from 2.92–2.95 Å. There are two shorter (3.22 Å) and four longer (3.26 Å) Gd–Al bond lengths. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Cu and six Al atoms. There are a spread of Gd–Cu bond distances ranging from 2.92–2.94 Å. There are a spread of Gd–Al bond distances ranging from 3.22–3.27 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Gd and three Al atoms. There are a spread of Cu–Al bond distances ranging from 2.75–2.79 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Gd and three Al atoms. There are a spread of Cu–Al bond distances ranging from 2.75–2.79 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to three Gd and six Al atoms. There are two shorter (2.62 Å) and four longer (2.63 Å) Cu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Cu, and two Al atoms. Both Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Cu, and two Al atoms. The Al–Al bond length is 2.84 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Cu, and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlCu4 by Materials Project

AlCu4Gd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.99 Å) and twelve longer (3.29 Å) Gd–Cu bond lengths. All Gd–Al bond lengths are 2.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Gd, six equivalent Cu, and three equivalent Al atoms to form CuGd3Al3Cu6 cuboctahedra that share corners with nine equivalent AlGd3Cu9 cuboctahedra, corners with twelve equivalent CuGd4Al2Cu6 cuboctahedra, edges with six equivalent CuGd3Al3Cu6 cuboctahedra, faces with three equivalent AlGd3Cu9 cuboctahedra, and faces with twenty CuGd3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Al bond lengths are 2.99 Å. In the second Cu site, Cu is bonded to four equivalent Gd, six Cu, and two equivalent Al atoms to form distorted CuGd4Al2Cu6 cuboctahedra that share corners with four equivalent AlGd3Cu9 cuboctahedra, corners with twenty CuGd3Al3Cu6 cuboctahedra, edges with ten equivalent CuGd4Al2Cu6 cuboctahedra, faces with six equivalent AlGd3Cu9 cuboctahedra, and faces with sixteen CuGd3Al3Cu6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.52 Å. Al is bonded to three equivalent Gd and nine Cu atoms to form distorted AlGd3Cu9 cuboctahedra that share corners with twenty-one CuGd3Al3Cu6 cuboctahedra, edges with six equivalent AlGd3Cu9 cuboctahedra, faces with two equivalent AlGd3Cu9 cuboctahedra, and faces with twenty-one CuGd3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(AlCu)6 by Materials Project

Gd(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.22 Å) and eight longer (3.31 Å) Gd–Cu bond lengths. There are a spread of Gd–Al bond distances ranging from 2.98–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, four Cu, and six Al atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.53–2.66 Å. In the second Cu site, Cu is bonded to two equivalent Gd, four equivalent Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuGd2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.65–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Gd, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cu, and four Al atoms.

36 MATERIALS SCIENCE↗