Materials Data on Nd6Mn23 by Materials Project

Abstract

Mn23Nd6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Nd–Mn bond distances ranging from 2.97–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd and nine Mn atoms to form distorted MnNd3Mn9 cuboctahedra that share corners with twelve MnNd3Mn9 cuboctahedra and faces with twelve MnNd4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.63 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.53 Å. In the third Mn site, Mn is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing MnNd4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.67 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd and ten Mn atoms. All Mn–Mn bond lengths are 2.93 Å.