DOE OSTI2020
Gd3Y3Fe23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.89–3.06 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.88–3.04 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Gd, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.94 Å. In the second Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are three shorter (2.52 Å) and three longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Gd, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.61 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Y and nine Fe atoms. All Fe–Fe bond lengths are 2.53 Å. In the seventh Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Gd, one Y, and nine Fe atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are four shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Gd and ten Fe atoms. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, two equivalent Y, and ten Fe atoms. The Fe–Fe bond length is 2.93 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and ten Fe atoms.