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Materials Data on CePr3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1679429· OSTI ID:1679429
Pr3Ce is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with twelve equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 cuboctahedra. There are four shorter (3.75 Å) and four longer (3.77 Å) Pr–Pr bond lengths. All Pr–Ce bond lengths are 3.77 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Ce atoms to form PrCe4Pr8 cuboctahedra that share corners with four equivalent PrCe4Pr8 cuboctahedra, corners with eight equivalent CePr12 cuboctahedra, edges with twenty-four PrCe4Pr8 cuboctahedra, faces with six equivalent CePr12 cuboctahedra, and faces with twelve PrCe4Pr8 cuboctahedra. All Pr–Ce bond lengths are 3.75 Å. Ce is bonded to twelve Pr atoms to form CePr12 cuboctahedra that share corners with four equivalent CePr12 cuboctahedra, corners with eight equivalent PrCe4Pr8 cuboctahedra, edges with eight equivalent CePr12 cuboctahedra, edges with sixteen equivalent PrCe4Pr8 cuboctahedra, faces with four equivalent CePr12 cuboctahedra, and faces with fourteen PrCe4Pr8 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:
1679429
Report Number(s):
mp-1183875
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ce-Pr
CePr3
crystal structure