Materials Data on Mg5Ge by Materials Project

Abstract

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.