NdMn12 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Nd(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the second Mn site, Mn(2) is bonded to two equivalent Nd(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. In the third Mn site, Mn(3) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mn(1), four equivalent Mn(2), and five equivalent Mn(3) atoms.
NdMn12 crystallizes in the tetragonal I4/mmm space group. Nd(1) is bonded in a 20-coordinate geometry to four equivalent Mn(3), eight equivalent Mn(1), and eight equivalent Mn(2) atoms. All Nd(1)-Mn(3) bond lengths are 3.07 Å. All Nd(1)-Mn(1) bond lengths are 3.06 Å. All Nd(1)-Mn(2) bond lengths are 3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Nd(1), two equivalent Mn(1), four equivalent Mn(2), and four equivalent Mn(3) atoms to form a mixture of distorted face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. Both Mn(1)-Mn(1) bond lengths are 2.76 Å. All Mn(1)-Mn(2) bond lengths are 2.41 Å. There are two shorter (2.50 Å) and two longer (2.61 Å) Mn(1)-Mn(3) bond lengths. In the second Mn site, Mn(2) is bonded to two equivalent Nd(1), two equivalent Mn(2), four equivalent Mn(1), and four equivalent Mn(3) atoms to form a mixture of face, corner, and edge-sharing MnNd2Mn10 cuboctahedra. Both Mn(2)-Mn(2) bond lengths are 2.36 Å. All Mn(2)-Mn(3) bond lengths are 2.59 Å. In the third Mn site, Mn(3) is bonded in a 14-coordinate geometry to one Nd(1), four equivalent Mn(1), four equivalent Mn(2), and five equivalent Mn(3) atoms. There is one shorter (2.23 Å) and four longer (2.84 Å) Mn(3)-Mn(3) bond lengths.