Materials Data on TbMn12 by Materials Project
TbMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Tb–Mn bond distances ranging from 3.00–3.17 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Tb and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.54–2.70 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to one Tb and thirteen Mn atoms. There are one shorter (2.31 Å) and four longer (2.84 Å) Mn–Mn bond lengths.