Materials Data on Pr2Fe14B by Materials Project
Pr2Fe14B 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 sixteen Fe and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.29 Å. Both Pr–B bond lengths are 3.25 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.38 Å. The Pr–B bond length is 2.91 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two 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 to two Pr and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.54 Å. In the third Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with fourteen FePr2Fe10 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with twelve FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. In the fourth Fe site, Fe is bonded to four Pr and eight Fe atoms to form a mixture of face and corner-sharing FePr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–B bond length is 2.11 Å. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.