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Materials Data on Pr6Fe13Bi by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1728239· OSTI ID:1728239
Pr6Fe13Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Bi atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.29 Å. The Pr–Bi bond length is 3.51 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Bi atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.39 Å. Both Pr–Bi bond lengths are 3.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Bi is bonded in a distorted q6 geometry to ten Pr 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:
1728239
Report Number(s):
mp-1197734
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Bi-Fe-Pr
Pr6Fe13Bi
crystal structure