Materials Data on PrNdFe14B by Materials Project
(Nd0.5Pr0.5)2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Pr, sixteen Fe, and two equivalent B atoms. Both Nd–Pr bond lengths are 3.77 Å. There are a spread of Nd–Fe bond distances ranging from 3.03–3.27 Å. Both Nd–B bond lengths are 3.26 Å. Pr is bonded in a 1-coordinate geometry to two equivalent Nd, one Pr, sixteen Fe, and one B atom. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Fe bond distances ranging from 3.06–3.38 Å. The Pr–B bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Pr, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Pr, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. The Fe–B bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Pr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2NdFe9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Nd, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Pr, and eight Fe atoms to form a mixture of face and corner-sharing FePr2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Pr, and six Fe atoms.