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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbMg2 by Materials Project

Mg2Yb is Hexagonal Laves structured and 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 six equivalent Mg and six equivalent Yb atoms to form a mixture of corner, edge, and face-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. All Mg–Yb bond lengths are 3.66 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Yb atoms to form a mixture of corner, edge, and face-sharing MgYb6Mg6 cuboctahedra. There are two shorter (3.08 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are two shorter (3.58 Å) and four longer (3.65 Å) Mg–Yb bond lengths. Yb is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Yb atoms. There are one shorter (3.76 Å) and three longer (3.81 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb19Mg8 by Materials Project

Mg8Yb19 is Tungsten structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of two Mg8Yb19 clusters. Mg is bonded in a 7-coordinate geometry to seven Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.41–3.58 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve YbYb10Mg2 cuboctahedra, and faces with twenty YbYb10Mg2 cuboctahedra. All Mg–Yb bond lengths are 3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the third Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with six equivalent MgYb12 cuboctahedra, corners with twelve equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are three shorter (3.74 Å) and one longer (3.76 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb10Mg2 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. Both Yb–Mg bond lengths are 3.74 Å. There are a spread of Yb–Yb bond distances ranging from 3.70–3.82 Å. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form YbYb10Mg2 cuboctahedra that share corners with eighteen YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb10Mg2 cuboctahedra. There are two shorter (3.70 Å) and one longer (3.82 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗