Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. Nd(1) is bonded to four equivalent Fe(2) and twelve equivalent Fe(1) atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent Nd(1)Fe16 tetrahedra and faces with four equivalent Fe(3)Fe12 cuboctahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1), one Fe(3), and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded to one Nd(1) and three equivalent B(1) atoms to form a mixture of distorted corner and edge-sharing FeNdB3 tetrahedra. In the third Fe site, Fe(3) is bonded to twelve equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share faces with eight equivalent Nd(1)Fe16 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms.
Nd2(Fe7B2)3 crystallizes in the cubic Fm-3m space group. Nd(1) is bonded to four equivalent Fe(2) and twelve equivalent Fe(1) atoms to form distorted NdFe16 tetrahedra that share edges with six equivalent Nd(1)Fe16 tetrahedra and faces with four equivalent Fe(3)Fe12 cuboctahedra. All Nd(1)-Fe(2) bond lengths are 2.62 Å. All Nd(1)-Fe(1) bond lengths are 3.00 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1), one Fe(3), and two equivalent B(1) atoms. The Fe(1)-Fe(3) bond length is 2.60 Å. Both Fe(1)-B(1) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded to one Nd(1) and three equivalent B(1) atoms to form a mixture of distorted corner and edge-sharing FeNdB3 tetrahedra. All Fe(2)-B(1) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to twelve equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share faces with eight equivalent Nd(1)Fe16 tetrahedra. B(1) is bonded in a 8-coordinate geometry to four equivalent Fe(1) and four equivalent Fe(2) atoms.