Materials Data on Nd2Fe14B by Materials Project

Abstract

Nd2Fe14B 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 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.38 Å. The Nd–B bond length is 2.91 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.04–3.26 Å. Both Nd–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.74 Å. The Fe–B bond length is 2.10 Å. In the second Fe site, Fe is bonded to three Nd and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. In the fifth 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 2.07 Å. In the sixth Fe site, Fe is bonded to four Nd and eight Fe atoms to form a mixture of face and corner-sharing FeNd4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to three Nd and six Fe atoms.