DOI: 10.17188/1731900
title: Materials Data on Pr4AlFe33 by Materials Project

description: Pr4Fe33Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.36 Å. The Pr–Al bond length is 3.15 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.34 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. The Fe–Al bond length is 2.73 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3Fe9 cuboctahedra, and faces with twenty-one FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. The Fe–Al bond length is 2.74 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. The Fe–Al bond length is 2.73 Å. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with five FePr3AlFe8 cuboctahedra, and faces with nineteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the seventh Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–Al bond length is 2.65 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with fourteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the ninth Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with sixteen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are four shorter (2.47 Å) and one longer (2.63 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.64 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty FePr3AlFe8 cuboctahedra, edges with eight FePr3Fe9 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the eleventh Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-one FePr3AlFe8 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with seventeen FePr3Fe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty FePr3Fe9 cuboctahedra, edges with nine FePr3AlFe8 cuboctahedra, and faces with seventeen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.66 Å. In the fourteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with eighteen FePr3Fe9 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fifteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the sixteenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with twenty-one FePr3Fe9 cuboctahedra, edges with ten FePr3AlFe8 cuboctahedra, and faces with ten FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.66 Å. In the seventeenth Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with eighteen FePr3AlFe8 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with thirteen FePr3AlFe8 cuboctahedra. The Fe–Al bond length is 2.67 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. The Fe–Fe bond length is 2.66 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. The Fe–Fe bond length is 2.43 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Fe–Al bond length is 2.45 Å. Al is bonded in a 1-coordinate geometry to one Pr and thirteen Fe atoms.