Materials Data on Mg5Ge by Materials Project

Abstract

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.