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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbMg2Cu9 by Materials Project

Mg2YbCu9 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 a spread of Mg–Cu bond distances ranging from 2.89–2.92 Å. Yb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.87 Å) and twelve longer (3.22 Å) Yb–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 Yb and nine Cu atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Yb, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuYb2Mg3Cu7 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.51 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb 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 CuYb2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuYb2Mg3Cu7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb23Mg4Cu7 by Materials Project

Yb23Cu7Mg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Yb atoms to form corner-sharing MgYb12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.72 Å) Mg–Yb bond lengths. In the second Mg site, Mg is bonded to two equivalent Mg and ten Yb atoms to form MgYb10Mg2 cuboctahedra that share corners with four MgYb12 cuboctahedra and faces with two equivalent MgYb10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.64 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to one Mg and four equivalent Cu atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Yb–Cu bond lengths. In the second Yb site, Yb is bonded in a distorted bent 150 degrees geometry to two equivalent Mg, two equivalent Yb, and two Cu atoms. Both Yb–Yb bond lengths are 3.69 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Yb–Cu bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two Mg, two equivalent Yb, and two equivalent Cu atoms. Both Yb–Yb bond lengths are 3.82 Å. Both Yb–Cu bond lengths are 3.50 Å. In the fourth Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.89 Å. In the fifth Yb site, Yb is bonded in a distorted T-shaped geometry to two equivalent Mg, ten Yb, and one Cu atom. Both Yb–Yb bond lengths are 3.81 Å. The Yb–Cu bond length is 3.62 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.51 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgCu4 by Materials Project

YbMgCu4 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 Yb and twelve equivalent Cu atoms. All Mg–Yb bond lengths are 3.10 Å. All Mg–Cu bond lengths are 2.97 Å. Yb is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Cu atoms. All Yb–Cu bond lengths are 2.97 Å. Cu is bonded to three equivalent Mg, three equivalent Yb, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuYb3Mg3Cu6 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4MgCu by Materials Project

MgYb4Cu crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.67 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.95 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 2.95 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 3.62 Å. Cu is bonded in a 6-coordinate geometry to nine Yb atoms.

36 MATERIALS SCIENCE↗