Materials Data on Lu(FeGe)6 by Materials Project

Abstract

Lu(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing LuFe12Ge8 hexagonal bipyramids. All Lu–Fe bond lengths are 3.26 Å. There are two shorter (2.81 Å) and six longer (2.94 Å) Lu–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.55 Å. There are four shorter (2.51 Å) and two longer (2.66 Å) Fe–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Lu, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.52 Å. 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 12-coordinate geometry to three equivalent Lu and six equivalent Fe atoms.