Materials Data on Nd6Mn16Ni7 by Materials Project

Abstract

Nd6Mn16Ni7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Mn and four equivalent Ni atoms. There are four shorter (3.02 Å) and four longer (3.13 Å) Nd–Mn bond lengths. All Nd–Ni bond lengths are 3.15 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent Nd, six Mn, and three equivalent Ni atoms. There are three shorter (2.54 Å) and three longer (2.70 Å) Mn–Mn bond lengths. All Mn–Ni bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd, six Mn, and four Ni atoms. All Mn–Mn bond lengths are 2.98 Å. There are one shorter (2.58 Å) and three longer (2.72 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nd and eight Mn atoms to form a mixture of corner and face-sharing NiNd4Mn8 cuboctahedra. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Mn atoms.