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Materials Data on PmSc3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1754941· OSTI ID:1754941
PmSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Sc atoms to form PmSc12 cuboctahedra that share corners with four equivalent PmSc12 cuboctahedra, corners with eight equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen equivalent ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.38 Å) Pm–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Pm and eight Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with twelve equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.38 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Pm and eight equivalent Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with four equivalent ScPm4Sc8 cuboctahedra, corners with eight equivalent PmSc12 cuboctahedra, edges with twenty-four ScPm4Sc8 cuboctahedra, faces with six equivalent PmSc12 cuboctahedra, and faces with twelve ScPm4Sc8 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:
1754941
Report Number(s):
mp-1186642
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Pm-Sc
PmSc3
crystal structure