Materials Data on CePr3Fe34 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750493· OSTI ID:1750493

Pr3CeFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 3.07–3.31 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 3.07–3.32 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 3.07–3.31 Å. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.05–3.32 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the second 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 2.41–2.76 Å. In the third 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 2.62–2.76 Å. In the fourth 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 2.63–2.76 Å. In the fifth Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCePrFe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form FeCePrFe10 cuboctahedra that share corners with seventeen FeCePr2Fe9 cuboctahedra, edges with seven FeCePr2Fe9 cuboctahedra, and faces with thirteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the twelfth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. In the fourteenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty FeCePr2Fe9 cuboctahedra, edges with four FePr3Fe9 cuboctahedra, and faces with twenty FeCePr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the fifteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with twenty-one FeCePr2Fe9 cuboctahedra, edges with eight FeCePr2Fe9 cuboctahedra, and faces with twelve FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. In the sixteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Pr, one Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCePr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the nineteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with eight FeCe2PrFe9 cuboctahedra, and faces with sixteen FeCePr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with ten FeCe2PrFe9 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Pr, two equivalent Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2PrFe9 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 twenty-one FeCePr2Fe9 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with eighteen 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: 1750493
• Report Number(s): mp-1227066
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Fe-Pr
CePr3Fe34
crystal structure