GdFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. In the second Gd site, Gd(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Gd(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Gd(1), two equivalent Gd(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Gd(2) and six equivalent Fe(2) atoms.
GdFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. All Gd(1)-Fe(1) bond lengths are 2.94 Å. All Gd(1)-Fe(2) bond lengths are 3.24 Å. In the second Gd site, Gd(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. All Gd(2)-Fe(2) bond lengths are 2.96 Å. All Gd(2)-B(1) bond lengths are 2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Gd(1) and six equivalent Fe(2) atoms. All Fe(1)-Fe(2) bond lengths are 2.49 Å. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Gd(1), two equivalent Gd(2), two equivalent Fe(1), and two equivalent B(1) atoms. Both Fe(2)-B(1) bond lengths are 2.11 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Gd(2) and six equivalent Fe(2) atoms.