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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrAlCu2 by Materials Project

AlCu2Zr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Zr–Cu bond lengths are 2.71 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Cu–Al bond lengths are 2.71 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlCu by Materials Project

CuZrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are two shorter (3.01 Å) and four longer (3.07 Å) Zr–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.04 Å) Zr–Al bond lengths. Cu is bonded to six equivalent Zr, two equivalent Cu, and four equivalent Al atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent AlZr6Al2Cu4 cuboctahedra, corners with ten equivalent CuZr6Al4Cu2 cuboctahedra, edges with six equivalent CuZr6Al4Cu2 cuboctahedra, faces with six equivalent CuZr6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlZr6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Zr, four equivalent Cu, and two equivalent Al atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Al4Cu2 cuboctahedra, corners with ten equivalent AlZr6Al2Cu4 cuboctahedra, edges with six equivalent AlZr6Al2Cu4 cuboctahedra, faces with six equivalent AlZr6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al7Cu16 by Materials Project

Zr6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Zr–Cu bond lengths. All Zr–Al bond lengths are 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. There are three shorter (2.66 Å) and three longer (2.86 Å) Cu–Cu bond lengths. There are one shorter (2.48 Å) and three longer (2.64 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Zr, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form a mixture of distorted face and corner-sharing AlZr4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗