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Materials Data on PrY3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1716926· OSTI ID:1716926
PrY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with six equivalent PrY12 cuboctahedra, corners with twelve YPr4Y8 cuboctahedra, edges with eighteen YPr4Y8 cuboctahedra, faces with eight equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.67 Å) Pr–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å. In the second Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 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:
1716926
Report Number(s):
mp-1186784
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Pr-Y
PrY3
crystal structure