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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbAl2Cu by Materials Project

YbCuAl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Cu and twelve equivalent Al atoms. All Yb–Cu bond lengths are 3.15 Å. All Yb–Al bond lengths are 3.41 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Cu and nine equivalent Al atoms. All Yb–Cu bond lengths are 3.20 Å. All Yb–Al bond lengths are 3.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. There are three shorter (2.55 Å) and three longer (2.60 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded to six equivalent Yb and six equivalent Al atoms to form CuYb6Al6 cuboctahedra that share corners with twelve equivalent AlYb5Al4Cu3 cuboctahedra, edges with six equivalent CuYb6Al6 cuboctahedra, and faces with eighteen equivalent AlYb5Al4Cu3 cuboctahedra. All Cu–Al bond lengths are 2.74 Å. Al is bonded to five Yb, three Cu, and four equivalent Al atoms to form distorted AlYb5Al4Cu3 cuboctahedra that share corners with two equivalent CuYb6Al6 cuboctahedra, corners with fifteen equivalent AlYb5Al4Cu3 cuboctahedra, edges with eight equivalent AlYb5Al4Cu3 cuboctahedra, faces with three equivalent CuYb6Al6 cuboctahedra, and faces with eleven equivalent AlYb5Al4Cu3 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAl2Cu3 by Materials Project

YbCu3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Al atoms. All Yb–Cu bond lengths are 3.31 Å. All Yb–Al bond lengths are 3.05 Å. Cu is bonded to four equivalent Yb and four equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing CuYb4Al4 cuboctahedra. All Cu–Al bond lengths are 2.51 Å. Al is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlCu4 by Materials Project

YbCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.97 Å) and twelve longer (3.27 Å) Yb–Cu bond lengths. All Yb–Al bond lengths are 2.97 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Al atoms to form CuYb3Al3Cu6 cuboctahedra that share corners with nine equivalent AlYb3Cu9 cuboctahedra, corners with twelve equivalent CuYb4Al2Cu6 cuboctahedra, edges with six equivalent CuYb3Al3Cu6 cuboctahedra, faces with three equivalent AlYb3Cu9 cuboctahedra, and faces with twenty CuYb3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to four equivalent Yb, six Cu, and two equivalent Al atoms to form distorted CuYb4Al2Cu6 cuboctahedra that share corners with four equivalent AlYb3Cu9 cuboctahedra, corners with twenty CuYb3Al3Cu6 cuboctahedra, edges with ten equivalent CuYb4Al2Cu6 cuboctahedra, faces with six equivalent AlYb3Cu9 cuboctahedra, and faces with sixteen CuYb3Al3Cu6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.51 Å. Al is bonded to three equivalent Yb and nine Cu atoms to form distorted AlYb3Cu9 cuboctahedra that share corners with twenty-one CuYb3Al3Cu6 cuboctahedra, edges with six equivalent AlYb3Cu9 cuboctahedra, faces with two equivalent AlYb3Cu9 cuboctahedra, and faces with twenty-one CuYb3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(AlCu)6 by Materials Project

Yb(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.31 Å) Yb–Cu bond lengths. There are a spread of Yb–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, four Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Al6Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. There are a spread of Cu–Al bond distances ranging from 2.52–2.65 Å. In the second Cu site, Cu is bonded to two equivalent Yb, four equivalent Cu, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CuYb2Al6Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.65–2.73 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, six Cu, and three Al atoms. There are one shorter (2.61 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 Yb, six Cu, and three Al atoms. There are one shorter (2.64 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, six Cu, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Al3Cu by Materials Project

Yb2CuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to three equivalent Cu and nine equivalent Al atoms. All Yb–Cu bond lengths are 3.25 Å. There are three shorter (3.24 Å) and six longer (3.25 Å) Yb–Al bond lengths. Cu is bonded to six equivalent Yb and six equivalent Al atoms to form CuYb6Al6 cuboctahedra that share corners with six equivalent CuYb6Al6 cuboctahedra, corners with twelve equivalent AlYb6Al4Cu2 cuboctahedra, edges with six equivalent CuYb6Al6 cuboctahedra, and faces with eighteen equivalent AlYb6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.77 Å. Al is bonded to six equivalent Yb, two equivalent Cu, and four equivalent Al atoms to form AlYb6Al4Cu2 cuboctahedra that share corners with four equivalent CuYb6Al6 cuboctahedra, corners with fourteen equivalent AlYb6Al4Cu2 cuboctahedra, edges with six equivalent AlYb6Al4Cu2 cuboctahedra, faces with six equivalent CuYb6Al6 cuboctahedra, and faces with twelve equivalent AlYb6Al4Cu2 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al7Cu16 by Materials Project

Yb6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.94 Å) and four longer (3.04 Å) Yb–Cu bond lengths. All Yb–Al bond lengths are 3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Yb, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.68 Å. There are one shorter (2.60 Å) and three longer (2.69 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.72 Å. All Cu–Al bond lengths are 2.52 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 Yb and eight Cu atoms to form a mixture of distorted face and corner-sharing AlYb4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlCu by Materials Project

YbCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Cu and six equivalent Al atoms. There are four shorter (2.92 Å) and one longer (2.95 Å) Yb–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.25 Å) Yb–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Al atoms. All Cu–Al bond lengths are 2.78 Å. Al is bonded in a 12-coordinate geometry to six equivalent Yb, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAl7Cu5 by Materials Project

YbCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Yb–Cu bond distances ranging from 3.16–3.34 Å. There are a spread of Yb–Al bond distances ranging from 2.97–3.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Yb, six Cu, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Yb, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, five Cu, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlCu5 by Materials Project

YbCu5Al crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb is bonded to twelve Cu atoms to form a mixture of distorted edge and face-sharing YbCu12 cuboctahedra. There are four shorter (2.76 Å) and eight longer (2.99 Å) Yb–Cu bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.65 Å. Both Cu–Al bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a distorted linear geometry to eight Cu and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.61 Å. Both Cu–Al bond lengths are 2.44 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. Both Cu–Cu bond lengths are 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. In the seventh Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Yb, six Cu, and two equivalent Al atoms. The Cu–Cu bond length is 2.45 Å. Both Cu–Al bond lengths are 2.61 Å. Al is bonded in a 10-coordinate geometry to ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Al2Cu)4 by Materials Project

YbCu4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Yb–Cu bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.21 Å) Yb–Al bond lengths. Cu is bonded to two equivalent Yb, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing CuYb2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.57 Å) and four longer (2.70 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 Yb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗