Materials Data on Nd2Fe14B by Materials Project

Abstract

Nd2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 2.67–3.27 Å. The Nd–B bond length is 2.83 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–3.12 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the third Fe site, Fe is bonded in a 1-coordinate geometry to two Nd, seven Fe, and one B atom. There are one shorter (2.34 Å) and one longer (2.60 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.22 Å. In the fourth Fe site, Fe is bonded to four Nd and eight Fe atoms to form corner-sharing FeNd4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Nd and five Fe atoms. There are two shorter (2.22 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Fe, and one B atom. The B–B bond length is 1.77 Å.