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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Sc by Materials Project

Pr3Sc is beta Cu3Ti-like 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 Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra. All Pr–Pr bond lengths are 3.63 Å. All Pr–Sc bond lengths are 3.63 Å. In the second Pr site, Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form PrPr8Sc4 cuboctahedra that share corners with four equivalent PrPr8Sc4 cuboctahedra, corners with eight equivalent ScPr12 cuboctahedra, edges with twenty-four PrPr8Sc4 cuboctahedra, faces with six equivalent ScPr12 cuboctahedra, and faces with twelve PrPr8Sc4 cuboctahedra. All Pr–Sc bond lengths are 3.63 Å. Sc is bonded to twelve Pr atoms to form ScPr12 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with eight equivalent PrPr8Sc4 cuboctahedra, edges with eight equivalent ScPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with fourteen PrPr8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sc by Materials Project

Pr3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form distorted PrPr8Sc4 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with fourteen equivalent PrPr8Sc4 cuboctahedra, edges with six equivalent ScPr12 cuboctahedra, edges with twelve equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Sc4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.54–3.71 Å. There are two shorter (3.58 Å) and two longer (3.62 Å) Pr–Sc bond lengths. Sc is bonded to twelve equivalent Pr atoms to form ScPr12 cuboctahedra that share corners with six equivalent ScPr12 cuboctahedra, corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eighteen equivalent PrPr8Sc4 cuboctahedra, faces with eight equivalent ScPr12 cuboctahedra, and faces with twelve equivalent PrPr8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗