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GdFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Gd–Fe bond lengths are 3.04 Å. Fe is bonded to six equivalent Gd and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeGd6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å.
Gd2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.02–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with fifteen FeGd2Fe10 cuboctahedra, edges with eight FeGd2Fe10 cuboctahedra, and faces with ten FeGd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.61 Å) Fe–Fe bond lengths. In the fourth 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 FeGd3Fe9 cuboctahedra.
GdFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.21 Å) Gd–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four equivalent Gd and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.
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.
Gd6Fe23 crystallizes in the cubic Fm-3m 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 2.85–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Gd and ten Fe atoms. All Fe–Fe bond lengths are 2.89 Å.