Materials Data on Fe7Ge4 by Materials Project

Abstract

Fe7Ge4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. All Fe–Ge bond lengths are 2.65 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.71 Å. There are three shorter (2.65 Å) and three longer (2.67 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded to six equivalent Fe and five Ge atoms to form a mixture of distorted face and corner-sharing FeFe6Ge5 trigonal bipyramids. There are three shorter (2.34 Å) and two longer (2.52 Å) Fe–Ge bond lengths. In the fourth Fe site, Fe is bonded to six Fe and five Ge atoms to form a mixture of distorted face and corner-sharing FeFe6Ge5 trigonal bipyramids. There are a spread of Fe–Ge bond distances ranging from 2.35–2.59 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to eight Fe atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to eleven Fe atoms.