Materials Data on NdHoFe14B by Materials Project

Abstract

HoNdFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to one Ho, two equivalent Nd, sixteen Fe, and one B atom. The Ho–Ho bond length is 3.59 Å. Both Ho–Nd bond lengths are 3.75 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.35 Å. The Ho–B bond length is 2.86 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Ho, sixteen Fe, and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.21 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 one Ho, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 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 Ho, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Nd, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Ho, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 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 two equivalent Ho, two equivalent Nd, and eight Fe atoms to form corner-sharing FeNd2Ho2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Ho, two equivalent Nd, and six Fe atoms.