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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuAlCu2 by Materials Project

LuCu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.73 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Al2Cu)4 by Materials Project

Lu(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Lu–Cu bond lengths are 3.37 Å. There are four shorter (3.06 Å) and eight longer (3.19 Å) Lu–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.55 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 10-coordinate geometry to one Lu, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.84 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Cu, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlCu by Materials Project

LuCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.24 Å) and two longer (3.26 Å) Lu–Lu bond lengths. There are two shorter (3.08 Å) and four longer (3.13 Å) Lu–Cu bond lengths. There are two shorter (3.08 Å) and four longer (3.12 Å) Lu–Al bond lengths. Cu is bonded to six equivalent Lu, two equivalent Cu, and four equivalent Al atoms to form CuLu6Al4Cu2 cuboctahedra that share corners with eight equivalent AlLu6Al2Cu4 cuboctahedra, corners with ten equivalent CuLu6Al4Cu2 cuboctahedra, edges with six equivalent CuLu6Al4Cu2 cuboctahedra, faces with six equivalent CuLu6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlLu6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Lu, four equivalent Cu, and two equivalent Al atoms to form AlLu6Al2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Al4Cu2 cuboctahedra, corners with ten equivalent AlLu6Al2Cu4 cuboctahedra, edges with six equivalent AlLu6Al2Cu4 cuboctahedra, faces with six equivalent AlLu6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(AlCu)6 by Materials Project

Lu(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.29 Å) Lu–Cu bond lengths. There are a spread of Lu–Al bond distances ranging from 2.95–3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four Cu, and six Al atoms. There are two shorter (2.51 Å) and two longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.60–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Lu, six Cu, and one Al atom. The Al–Al bond length is 2.64 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cu, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗