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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms. All Mg–Mg bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing MgMg9Ge3 cuboctahedra. There are three shorter (2.89 Å) and three longer (2.90 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.40 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with six equivalent MgMg10Ge2 cuboctahedra, edges with six equivalent MgMg11Ge cuboctahedra, and faces with five MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.27 Å. Both Mg–Ge bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to eleven Mg and one Ge atom to form distorted MgMg11Ge cuboctahedra that share corners with six equivalent MgMg11Ge cuboctahedra, edges with six equivalent MgMg10Ge2 cuboctahedra, and faces with five MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. The Mg–Ge bond length is 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and three equivalent Ge atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) Mg–Ge bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 3.05 Å. Ge is bonded in a 10-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ge atoms to form distorted MgMg8Ge4 cuboctahedra that share corners with eighteen MgMg8Ge4 cuboctahedra, edges with six MgMg10Ge2 cuboctahedra, and faces with fourteen MgMg8Ge4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. All Mg–Ge bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. Both Mg–Ge bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the fourth Mg site, Mg is bonded to six Mg and two equivalent Ge atoms to form distorted MgMg6Ge2 cuboctahedra that share corners with twelve MgMg10Ge2 cuboctahedra, edges with ten MgMg10Ge2 cuboctahedra, and faces with ten MgMg8Ge4 cuboctahedra. Both Mg–Ge bond lengths are 3.03 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 2.97 Å. Ge is bonded in a 10-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ge by Materials Project

Mg5Ge crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are three shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. All Mg–Ge bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. All Mg–Ge bond lengths are 3.13 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are two shorter (3.10 Å) and one longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Ge bond lengths are 3.11 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. Both Mg–Ge bond lengths are 3.11 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with eighteen MgMg10Ge2 cuboctahedra, edges with four equivalent GeMg12 cuboctahedra, edges with fourteen MgMg9Ge3 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Ge bond lengths are 3.11 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Ge atoms to form distorted MgMg9Ge3 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with eighteen MgMg10Ge2 cuboctahedra, faces with four equivalent GeMg12 cuboctahedra, and faces with sixteen MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.14 Å. All Mg–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Mg atoms to form GeMg12 cuboctahedra that share corners with six equivalent GeMg12 cuboctahedra, corners with twelve MgMg9Ge3 cuboctahedra, edges with six equivalent GeMg12 cuboctahedra, edges with twelve MgMg10Ge2 cuboctahedra, and faces with twenty MgMg10Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗