Materials Data on Nb(FeGe)6 by Materials Project

Abstract

Nb(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb is bonded to eight Ge atoms to form distorted edge-sharing NbGe8 hexagonal bipyramids. There are two shorter (2.70 Å) and six longer (2.88 Å) Nb–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to four equivalent Fe and six Ge atoms. All Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.47 Å) and two longer (2.59 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 Nb, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 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 Nb and six equivalent Fe atoms.