Materials Data on Pr2Fe14B by Materials Project

Abstract

Pr2Fe14B is beta Plutonium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.25 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to fourteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 2.57–3.26 Å. The Pr–B bond length is 2.68 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–3.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. There are one shorter (2.35 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.11 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to four Pr and five Fe atoms. There are two shorter (2.21 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to four Pr and eight Fe atoms to form corner-sharing FePr4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.54 Å. B is bonded in a 5-coordinate geometry to one Pr and four equivalent Fe atoms.