NdFe12B6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent Fe(2), twelve equivalent Fe(1), and six equivalent B(1) atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and four equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one Nd(1) and three equivalent B(1) atoms. B(1) is bonded in a 7-coordinate geometry to one Nd(1), three equivalent Fe(2), and four equivalent Fe(1) atoms.
NdFe12B6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to six equivalent Fe(2), twelve equivalent Fe(1), and six equivalent B(1) atoms to form distorted edge-sharing NdFe18B6 cuboctahedra. All Nd(1)-Fe(2) bond lengths are 3.11 Å. All Nd(1)-Fe(1) bond lengths are 3.28 Å. All Nd(1)-B(1) bond lengths are 3.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and four equivalent B(1) atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe(1)-B(1) bond lengths. In the second Fe site, Fe(2) is bonded in a distorted T-shaped geometry to one Nd(1) and three equivalent B(1) atoms. There is one shorter (2.14 Å) and two longer (2.19 Å) Fe(2)-B(1) bond lengths. B(1) is bonded in a 7-coordinate geometry to one Nd(1), three equivalent Fe(2), and four equivalent Fe(1) atoms.