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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 YbMg3 by Materials Project

Mg3Yb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Yb atoms. There are two shorter (3.26 Å) and four longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.37 Å) and two longer (3.42 Å) Mg–Yb bond lengths. Yb is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing YbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg by Materials Project

MgYb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Mg–Yb bond lengths are 3.42 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Mg by Materials Project

MgYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Yb atoms to form MgYb12 cuboctahedra that share corners with twelve equivalent MgYb12 cuboctahedra, edges with twenty-four equivalent YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve equivalent YbYb8Mg4 cuboctahedra. All Mg–Yb bond lengths are 3.69 Å. Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen equivalent YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Mg by Materials Project

MgYb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Yb bond distances ranging from 3.46–3.69 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.94 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Mg and eight Yb atoms. There are one shorter (3.77 Å) and two longer (3.79 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg3 by Materials Project

Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Yb bond lengths are 3.22 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Yb atoms. All Mg–Yb bond lengths are 3.72 Å. Yb is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg3 by Materials Project

Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Yb atoms to form MgYb4Mg8 cuboctahedra that share corners with four equivalent MgYb4Mg8 cuboctahedra, corners with eight equivalent YbMg12 cuboctahedra, edges with eight equivalent MgYb4Mg8 cuboctahedra, faces with four equivalent MgYb4Mg8 cuboctahedra, and faces with six equivalent YbMg12 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Yb bond lengths are 3.58 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms. All Mg–Yb bond lengths are 3.24 Å. Yb is bonded to twelve Mg atoms to form distorted YbMg12 cuboctahedra that share corners with four equivalent YbMg12 cuboctahedra, corners with eight equivalent MgYb4Mg8 cuboctahedra, edges with eight equivalent YbMg12 cuboctahedra, faces with four equivalent YbMg12 cuboctahedra, and faces with six equivalent MgYb4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg by Materials Project

MgYb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Mg–Yb bond lengths are 3.41 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg by Materials Project

MgYb is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. There are six shorter (3.42 Å) and two longer (3.45 Å) Mg–Yb bond lengths. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Mg by Materials Project

MgYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with four equivalent MgYb12 cuboctahedra, corners with eight equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen equivalent YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. There are four shorter (3.68 Å) and eight longer (3.69 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Mg and eight equivalent Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with four equivalent YbYb8Mg4 cuboctahedra, corners with eight equivalent MgYb12 cuboctahedra, edges with twenty-four YbYb8Mg4 cuboctahedra, faces with six equivalent MgYb12 cuboctahedra, and faces with twelve YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.69 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form YbYb8Mg4 cuboctahedra that share corners with twelve equivalent YbYb8Mg4 cuboctahedra, edges with eight equivalent MgYb12 cuboctahedra, edges with sixteen YbYb8Mg4 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with fourteen YbYb8Mg4 cuboctahedra. All Yb–Yb bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Mg by Materials Project

MgYb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.50–3.69 Å. Yb is bonded to five equivalent Mg and seven equivalent Yb atoms to form a mixture of distorted corner, edge, and face-sharing YbYb7Mg5 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.50–3.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.55–3.98 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to two equivalent Mg and eight Yb atoms to form distorted YbYb8Mg2 cuboctahedra that share corners with twenty-two YbYb8Mg2 cuboctahedra, edges with six YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.73–4.04 Å. In the second Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with fourteen YbYb8Mg2 cuboctahedra, edges with thirteen YbYb11Mg cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.58–3.93 Å. In the third Yb site, Yb is bonded to one Mg and eleven Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb11Mg cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.70–3.92 Å. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg2 cuboctahedra, and faces with seventeen YbYb8Mg2 cuboctahedra. There are two shorter (3.73 Å) and two longer (3.83 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form a mixture of distorted edge, face, and corner-sharing YbYb9Mg3 cuboctahedra. Both Yb–Yb bond lengths are 3.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.57–3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with eighteen YbYb12 cuboctahedra, edges with ten YbYb10Mg2 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.85 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form a mixture of edge, face, and corner-sharing YbYb8Mg4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.62–3.79 Å. In the third Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are four shorter (3.70 Å) and two longer (3.79 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb12 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are two shorter (3.79 Å) and two longer (4.00 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg4 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMg2 by Materials Project

Mg2Yb is Cubic Laves structured and crystallizes in the trigonal R-3m 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 edge, face, and corner-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. All Mg–Yb bond lengths are 3.63 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Yb atoms to form a mixture of edge, face, and corner-sharing MgYb6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are four shorter (3.62 Å) and two longer (3.64 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 (3.78 Å) and three longer (3.79 Å) Yb–Yb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Mg by Materials Project

MgYb5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Yb atoms to form MgYb12 cuboctahedra that share corners with eighteen equivalent YbYb9Mg3 cuboctahedra, edges with six equivalent MgYb12 cuboctahedra, edges with twelve equivalent YbYb10Mg2 cuboctahedra, faces with two equivalent MgYb12 cuboctahedra, and faces with eighteen YbYb9Mg3 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.73 Å) Mg–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to three equivalent Mg and nine Yb atoms to form YbYb9Mg3 cuboctahedra that share corners with nine equivalent MgYb12 cuboctahedra, corners with nine equivalent YbYb9Mg3 cuboctahedra, edges with eighteen YbYb9Mg3 cuboctahedra, faces with three equivalent MgYb12 cuboctahedra, and faces with seventeen YbYb9Mg3 cuboctahedra. There are three shorter (3.73 Å) and six longer (3.76 Å) Yb–Yb bond lengths. 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 equivalent YbYb10Mg2 cuboctahedra, edges with four equivalent MgYb12 cuboctahedra, edges with fourteen YbYb9Mg3 cuboctahedra, faces with four equivalent MgYb12 cuboctahedra, and faces with sixteen YbYb9Mg3 cuboctahedra. There are two shorter (3.62 Å) and four longer (3.79 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↗