Materials Data on NdDyFe14C by Materials Project

Abstract

DyNdFe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to one Dy, two equivalent Nd, sixteen Fe, and one C atom. The Dy–Dy bond length is 3.64 Å. Both Dy–Nd bond lengths are 3.66 Å. There are a spread of Dy–Fe bond distances ranging from 2.98–3.34 Å. The Dy–C bond length is 2.81 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Dy and sixteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.99–3.27 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a water-like geometry to two equivalent Nd, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.82 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to one Dy, one Nd, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNdDyFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.63 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, two equivalent Nd, and eight Fe atoms to form a mixture of corner and face-sharing FeNd2Dy2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy, one Nd, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNdDy2Fe9 cuboctahedra. There are one shorter (2.39 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to one Dy, one Nd, seven Fe, and one C atom. The Fe–C bond length is 2.00 Å. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.