Materials Data on NdErFe14B by Materials Project

Abstract

ErNdFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to one Er, two equivalent Nd, sixteen Fe, and one B atom. The Er–Er bond length is 3.59 Å. Both Er–Nd bond lengths are 3.76 Å. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.87 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.22 Å. Both Nd–B bond lengths are 3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Nd, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.51 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Nd, and ten Fe atoms. There are one shorter (2.46 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Er, two equivalent Nd, and eight Fe atoms to form corner-sharing FeNd2Er2Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. B is bonded in a 6-coordinate geometry to one Er, two equivalent Nd, and six Fe atoms.