Materials Data on Gd2Fe17 by Materials Project

Abstract

Gd2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.98–3.28 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.96–3.22 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with six equivalent FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the fourth Fe site, Fe is bonded to three Gd and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeGd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.