Materials Data on DyMn12 by Materials Project

Abstract

DyMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twenty Mn atoms. There are twelve shorter (3.02 Å) and eight longer (3.15 Å) Dy–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Dy and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnDy2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.69 Å. In the second Mn site, Mn is bonded to two equivalent Dy and ten Mn atoms to form a mixture of edge, face, and corner-sharing MnDy2Mn10 cuboctahedra. There are two shorter (2.35 Å) and four longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Dy and thirteen Mn atoms. There are one shorter (2.23 Å) and four longer (2.83 Å) Mn–Mn bond lengths.