Materials Data on ThMn12 by Materials Project

Abstract

ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.