Materials Data on NdMn12 by Materials Project

Abstract

NdMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Nd–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 Nd and ten Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnNd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.41–2.76 Å. In the second Mn site, Mn is bonded to two equivalent Nd and ten Mn atoms to form a mixture of face, edge, and corner-sharing MnNd2Mn10 cuboctahedra. There are two shorter (2.36 Å) and four longer (2.59 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Nd and thirteen Mn atoms. There are one shorter (2.23 Å) and four longer (2.84 Å) Mn–Mn bond lengths.