Materials Data on Nd(MnFe5)2 by Materials Project

Abstract

Nd(MnFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to two equivalent Mn and eighteen Fe atoms. Both Nd–Mn bond lengths are 3.19 Å. There are a spread of Nd–Fe bond distances ranging from 3.03–3.22 Å. Mn is bonded in a 9-coordinate geometry to one Nd, one Mn, and twelve Fe atoms. The Mn–Mn bond length is 2.16 Å. There are a spread of Mn–Fe bond distances ranging from 2.53–2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two equivalent Mn, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd2Mn2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mn, and eight Fe atoms. There are two shorter (2.58 Å) and two longer (2.78 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Mn, and eight Fe atoms. Both Fe–Fe bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent Mn, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.