Materials Data on Mg(FeGe)6 by Materials Project

Abstract

MgFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing MgFe12Ge8 hexagonal bipyramids. All Mg–Fe bond lengths are 3.21 Å. There are two shorter (2.72 Å) and six longer (2.91 Å) Mg–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Mg, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.52 Å. There are four shorter (2.47 Å) and two longer (2.62 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Mg and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å.