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Materials Data on Pr3Mg by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1716220· OSTI ID:1716220
MgPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with four equivalent MgPr12 cuboctahedra, corners with eight equivalent PrPr8Mg4 cuboctahedra, edges with eight equivalent MgPr12 cuboctahedra, edges with sixteen equivalent PrPr8Mg4 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with fourteen PrPr8Mg4 cuboctahedra. There are four shorter (3.57 Å) and eight longer (3.60 Å) Mg–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Mg and eight equivalent Pr atoms to form PrPr8Mg4 cuboctahedra that share corners with four equivalent PrPr8Mg4 cuboctahedra, corners with eight equivalent MgPr12 cuboctahedra, edges with twenty-four PrPr8Mg4 cuboctahedra, faces with six equivalent MgPr12 cuboctahedra, and faces with twelve PrPr8Mg4 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to four equivalent Mg and eight Pr atoms to form PrPr8Mg4 cuboctahedra that share corners with twelve equivalent PrPr8Mg4 cuboctahedra, edges with eight equivalent MgPr12 cuboctahedra, edges with sixteen PrPr8Mg4 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with fourteen PrPr8Mg4 cuboctahedra. All Pr–Pr bond lengths are 3.57 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:
1716220
Report Number(s):
mp-1186718
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Mg-Pr
Pr3Mg
crystal structure