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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe7Ge4 by Materials Project

Fe7Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six Fe and five Ge atoms. There are two shorter (2.55 Å) and four longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.43–2.52 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six equivalent Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeFe6Ge6 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. There are four shorter (2.51 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to ten Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Ge4 by Materials Project

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.

36 MATERIALS SCIENCE↗