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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaAlCu4 by Materials Project

LaCu4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Cu and four equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 2.97–3.33 Å. All La–Al bond lengths are 3.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Cu, and two equivalent Al atoms. All Cu–Cu bond lengths are 2.59 Å. Both Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.65 Å. Both Cu–Al bond lengths are 2.59 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl3Cu by Materials Project

LaCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.36 Å. There are a spread of La–Al bond distances ranging from 3.21–3.45 Å. Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.44 Å) and four longer (2.49 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 La, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent La, two equivalent Cu, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl2Cu3 by Materials Project

LaCu3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 3.03–3.41 Å. All La–Al bond lengths are 3.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four equivalent Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with eight equivalent CuLa4Al4Cu4 cuboctahedra, corners with eight equivalent AlLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al4Cu4 cuboctahedra, edges with eight equivalent AlLa4Al2Cu6 cuboctahedra, faces with two equivalent CuLa4Al4Cu4 cuboctahedra, and faces with eight equivalent AlLa4Al2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four equivalent Al atoms. All Cu–Al bond lengths are 2.61 Å. Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with four equivalent CuLa4Al4Cu4 cuboctahedra, corners with twelve equivalent AlLa4Al2Cu6 cuboctahedra, edges with four equivalent CuLa4Al4Cu4 cuboctahedra, edges with six equivalent AlLa4Al2Cu6 cuboctahedra, faces with four equivalent CuLa4Al4Cu4 cuboctahedra, and faces with six equivalent AlLa4Al2Cu6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Al5Cu)2 by Materials Project

La(CuAl5)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu and sixteen Al atoms. All La–Cu bond lengths are 3.59 Å. There are a spread of La–Al bond distances ranging from 3.24–3.42 Å. Cu is bonded in a 12-coordinate geometry to two equivalent La and eight Al atoms. There are four shorter (2.60 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one La, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent La, two equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded to two equivalent La and ten Al atoms to form a mixture of corner and face-sharing AlLa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlCu4 by Materials Project

LaCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La 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 (3.34 Å) La–Cu bond lengths. All La–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, six equivalent Cu, and three equivalent Al atoms to form distorted CuLa3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuLa4Al2Cu6 cuboctahedra, edges with six equivalent CuLa3Al3Cu6 cuboctahedra, and faces with twenty CuLa3Al3Cu6 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 La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with twenty CuLa3Al3Cu6 cuboctahedra, edges with ten equivalent CuLa4Al2Cu6 cuboctahedra, and faces with sixteen CuLa3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al7Cu by Materials Project

La2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.34 Å. There are a spread of La–Al bond distances ranging from 3.25–3.46 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.31–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.44 Å) and four longer (2.53 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 La, 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 La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.06 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. The Al–Al bond length is 2.56 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al3Cu7 by Materials Project

La2Cu7Al3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve Cu and six Al atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.37 Å. There are a spread of La–Al bond distances ranging from 3.34–3.39 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.60 Å) and two longer (2.62 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four Cu, and two equivalent Al atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.56 Å. In the third Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four equivalent CuLa4Al2Cu6 cuboctahedra, edges with six AlLa4AlCu7 cuboctahedra, faces with four equivalent AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.63 Å. Both Cu–Al bond lengths are 2.58 Å. In the fourth Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with four equivalent AlLa4AlCu7 cuboctahedra, corners with twelve CuLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al2Cu6 cuboctahedra, edges with eight AlLa4AlCu7 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Cu–Al bond lengths. In the fifth Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with eight CuLa4Al4Cu4 cuboctahedra, corners with eight AlLa4AlCu7 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al2Cu6 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra. Both Cu–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La, seven Cu, and one Al atom to form distorted AlLa4AlCu7 cuboctahedra that share corners with six CuLa4Al2Cu6 cuboctahedra, corners with ten AlLa4AlCu7 cuboctahedra, edges with four AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four AlLa4AlCu7 cuboctahedra, and faces with six CuLa4Al2Cu6 cuboctahedra. The Al–Al bond length is 2.69 Å. In the second Al site, Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with six AlLa4AlCu7 cuboctahedra, corners with ten CuLa4Al2Cu6 cuboctahedra, edges with four equivalent AlLa4AlCu7 cuboctahedra, edges with six CuLa4Al2Cu6 cuboctahedra, faces with four CuLa4Al4Cu4 cuboctahedra, and faces with six AlLa4AlCu7 cuboctahedra.

36 MATERIALS SCIENCE↗