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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(Al2Cu)4 by Materials Project

Pr(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.41 Å. There are four shorter (3.11 Å) and eight longer (3.27 Å) Pr–Al bond lengths. Cu is bonded to two equivalent Pr, two equivalent Cu, and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing CuPr2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.60 Å. There are four shorter (2.59 Å) and four longer (2.73 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 Pr, four equivalent Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al7Cu by Materials Project

Pr2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.31 Å. There are a spread of Pr–Al bond distances ranging from 3.20–3.43 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.27–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.41 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Pr, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted face and corner-sharing AlPr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.64–3.02 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. The Al–Al bond length is 2.54 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Cu, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlCu4 by Materials Project

PrCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr 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) Pr–Cu bond lengths. All Pr–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, six equivalent Cu, and three equivalent Al atoms to form distorted CuPr3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuPr4Al2Cu6 cuboctahedra, edges with six equivalent CuPr3Al3Cu6 cuboctahedra, and faces with twenty CuPr3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent Pr, six Cu, and two equivalent Al atoms to form distorted CuPr4Al2Cu6 cuboctahedra that share corners with twenty CuPr3Al3Cu6 cuboctahedra, edges with ten equivalent CuPr4Al2Cu6 cuboctahedra, and faces with sixteen CuPr3Al3Cu6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.69 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl3Cu by Materials Project

PrCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.33 Å. There are four shorter (3.17 Å) and eight longer (3.42 Å) Pr–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.42 Å) and four longer (2.47 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 Pr, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Pr, two equivalent Cu, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗