Materials Data on Pr3DyFe34 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700897· OSTI ID:1700897

DyPr3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.02–3.28 Å. There are three inequivalent Pr sites. In the first 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 3.05–3.29 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 3.05–3.31 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 3.05–3.30 Å. There are twenty-two inequivalent Fe sites. In the first 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 2.45–2.74 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the fourth 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 2.44–2.75 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the sixth 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 2.44–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.66 Å. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the eleventh Fe site, Fe is bonded to one Dy, one Pr, and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePrDyFe10 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePr2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the thirteenth Fe site, Fe is bonded to one Dy, one Pr, and ten Fe atoms to form FePrDyFe10 cuboctahedra that share corners with fourteen FePr2DyFe9 cuboctahedra, edges with six FePr2DyFe9 cuboctahedra, and faces with ten FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.47 Å. In the fourteenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of face, edge, and corner-sharing FePr2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fifteenth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr2DyFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the sixteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the seventeenth Fe site, Fe is bonded to one Dy, two equivalent Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePr2DyFe9 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.49 Å) Fe–Fe bond lengths. 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. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the nineteenth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form FePr2DyFe9 cuboctahedra that share corners with fifteen FePr2DyFe9 cuboctahedra, edges with eight FePrDy2Fe9 cuboctahedra, and faces with fourteen FePr2DyFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to one Dy, two Pr, and nine Fe atoms to form FePr2DyFe9 cuboctahedra that share corners with seventeen FePr2DyFe9 cuboctahedra, edges with eight FePrDy2Fe9 cuboctahedra, and faces with ten FePr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to two equivalent Dy, one Pr, and nine Fe atoms to form a mixture of face, edge, and corner-sharing FePrDy2Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with seventeen FePr2DyFe9 cuboctahedra, edges with nine FePr3Fe9 cuboctahedra, and faces with twelve FePr3Fe9 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1700897
• Report Number(s): mp-1219904
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Fe-Pr
Pr3DyFe34
crystal structure