DOI: 10.17188/1745600
title: Materials Data on Pr7Y(Fe14B)4 by Materials Project

description: Pr7Y(Fe14B)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to one Y, sixteen Fe, and one B atom. The Pr–Y bond length is 3.78 Å. There are a spread of Pr–Fe bond distances ranging from 3.07–3.41 Å. The Pr–B bond length is 2.91 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 3.08–3.38 Å. The Pr–B bond length is 2.92 Å. In the third 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. In the fourth 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 3.04–3.27 Å. Both Pr–B bond lengths are 3.26 Å. In the fifth Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe and two B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. Both Pr–B bond lengths are 3.26 Å. Y is bonded in a 12-coordinate geometry to two equivalent Pr, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.27 Å. Both Y–B bond lengths are 3.24 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Pr, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.76 Å. In the second 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 2.64–2.78 Å. In the third 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 2.64–2.78 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Pr, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.54 Å. In the fifth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with eight FePr3YFe8 cuboctahedra, an edgeedge with one FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 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 eight FePr4Fe8 cuboctahedra, edges with two FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the seventh Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with ten FePr4Fe8 cuboctahedra, edges with two FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the eighth Fe site, Fe is bonded to two equivalent Pr, one Y, and nine Fe atoms to form distorted FePr2YFe9 cuboctahedra that share corners with fourteen FePr4Fe8 cuboctahedra, an edgeedge with one FePr3Fe9 cuboctahedra, and faces with ten FePr3YFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. In the ninth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with ten FePr3YFe8 cuboctahedra, edges with three FePr2YFe9 cuboctahedra, and faces with ten FePr3YFe8 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.57 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with thirteen FePr3YFe8 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with ten FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. In the eleventh Fe site, Fe is bonded in a distorted single-bond geometry to one Pr, one Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.10 Å. In the twelfth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.58 Å. The Fe–B bond length is 2.10 Å. In the fourteenth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.10 Å. In the fifteenth Fe site, Fe is bonded in a distorted L-shaped geometry to one Pr, one Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixteenth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two B atoms. Both Fe–B bond lengths are 2.07 Å. In the seventeenth Fe site, Fe is bonded to three Pr, one Y, and eight Fe atoms to form FePr3YFe8 cuboctahedra that share corners with sixteen FePr3YFe8 cuboctahedra and faces with ten FePr2YFe9 cuboctahedra. In the eighteenth Fe site, Fe is bonded to four Pr and eight Fe atoms to form FePr4Fe8 cuboctahedra that share corners with twenty FePr4Fe8 cuboctahedra and faces with ten FePr3Fe9 cuboctahedra. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Pr, one Y, and six Fe atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.