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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YMgCu by Materials Project

YCuMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Y and four Cu atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) Mg–Y bond lengths. There are two shorter (2.69 Å) and two longer (2.90 Å) Mg–Cu bond lengths. Y is bonded in a 5-coordinate geometry to six equivalent Mg and five Cu atoms. There are four shorter (3.00 Å) and one longer (3.10 Å) Y–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgCu4 by Materials Project

YMgCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Cu atoms. All Mg–Y bond lengths are 3.13 Å. All Mg–Cu bond lengths are 2.99 Å. Y is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Cu atoms. All Y–Cu bond lengths are 3.00 Å. Cu is bonded to three equivalent Mg, three equivalent Y, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuY3Mg3Cu6 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.58 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2Cu9 by Materials Project

Mg2YCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are nine shorter (2.90 Å) and three longer (2.94 Å) Mg–Cu bond lengths. Y is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.24 Å) Y–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Y, and seven Cu atoms to form a mixture of edge, face, and corner-sharing CuY2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.53 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuY2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuY2Mg3Cu7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgCu2 by Materials Project

Y2Cu2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.05 Å. Y is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.91 Å) and four longer (2.93 Å) Y–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Cu atom. The Cu–Cu bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg4Cu by Materials Project

YMg4Cu crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.69 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.83 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. In the sixth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 2.98 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.96 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Y–Cu bond lengths are 2.97 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgCu by Materials Project

YCuMg is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Y and six equivalent Cu atoms. All Mg–Y bond lengths are 2.94 Å. All Mg–Cu bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cu atoms. All Y–Cu bond lengths are 2.94 Å. Cu is bonded to six equivalent Mg and four equivalent Y atoms to form a mixture of distorted face and corner-sharing CuY4Mg6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgCu2 by Materials Project

MgYCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgYCu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.76 Å. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.72 Å. Cu is bonded in a linear geometry to one Mg and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Cu by Materials Project

Mg6YCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. There are one shorter (3.13 Å) and one longer (3.34 Å) Mg–Y bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Cu2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Cu2 cuboctahedra, edges with twelve MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with six equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Cu atoms to form distorted MgY2Mg8Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.15 Å) and one longer (3.32 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, faces with six equivalent YMg10Cu2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Cu bond lengths are 3.19 Å. Y is bonded to ten Mg and two equivalent Cu atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Cu2 cuboctahedra, edges with four equivalent CuY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Cu bond lengths are 3.02 Å. Cu is bonded to ten Mg and two equivalent Y atoms to form CuY2Mg10 cuboctahedra that share corners with six equivalent CuY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Cu2 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with six MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗