Materials Data on Pr(FeSb3)5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284232· OSTI ID:1284232

Pr(FeSb3)5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are six shorter (3.41 Å) and six longer (3.42 Å) Pr–Sb bond lengths. In the second Pr3+ site, Pr3+ is bonded to twelve Sb+1.20- atoms to form PrSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are three shorter (3.40 Å) and nine longer (3.41 Å) Pr–Sb bond lengths. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.54 Å) and three longer (2.55 Å) Fe–Sb bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and a faceface with one PrSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.52 Å) and three longer (2.56 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.20- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.54 Å) and two longer (2.55 Å) Fe–Sb bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to six equivalent Sb+1.20- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. There are nine inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the second Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the third Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+ and two Fe3+ atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 3.03 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and one Sb+1.20- atom. The Sb–Sb bond length is 2.99 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 2-coordinate geometry to one Pr3+, two Fe3+, and two Sb+1.20- atoms.

• 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: 1284232
• Report Number(s): mp-685871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Pr-Sb
Pr(FeSb3)5
crystal structure