Materials Data on MgGe5 by Materials Project

Abstract

MgGe5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ge atoms to form distorted MgMg2Ge10 cuboctahedra that share corners with six equivalent MgMg2Ge10 cuboctahedra, edges with eight equivalent GeGe12 cuboctahedra, faces with four equivalent MgMg2Ge10 cuboctahedra, and faces with eight GeMg2Ge10 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ge bond distances ranging from 2.97–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Mg and four Ge atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Mg and ten Ge atoms to form distorted GeMg2Ge10 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeGe12 cuboctahedra, faces with six equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.95–3.01 Å. In the third Ge site, Ge is bonded to twelve Ge atoms to form GeGe12 cuboctahedra that share corners with twelve GeMg2Ge10 cuboctahedra, edges with three equivalent GeMg2Ge10 cuboctahedra, edges with eight equivalent MgMg2Ge10 cuboctahedra, faces with two equivalent MgMg2Ge10 cuboctahedra, and faces with six GeMg2Ge10 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.96–3.08 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Mg and six Ge atoms.