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Materials Data on YbPr3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1708099· OSTI ID:1708099
YbPr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Pr atoms to form YbPr12 cuboctahedra that share corners with six equivalent YbPr12 cuboctahedra, corners with twelve PrYb4Pr8 cuboctahedra, edges with eighteen PrYb4Pr8 cuboctahedra, faces with eight equivalent YbPr12 cuboctahedra, and faces with twelve PrYb4Pr8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Yb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å. In the second Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å.
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:
1708099
Report Number(s):
mp-1187548
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Pr-Yb
YbPr3
crystal structure