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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Y by Materials Project

Pr3Y 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 Y atoms to form PrPr8Y4 cuboctahedra that share corners with four equivalent YPr12 cuboctahedra, corners with fourteen equivalent PrPr8Y4 cuboctahedra, edges with six equivalent YPr12 cuboctahedra, edges with twelve equivalent PrPr8Y4 cuboctahedra, faces with four equivalent YPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Y4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.68–3.73 Å. There are two shorter (3.68 Å) and two longer (3.72 Å) Pr–Y bond lengths. Y is bonded to twelve equivalent Pr atoms to form YPr12 cuboctahedra that share corners with six equivalent YPr12 cuboctahedra, corners with twelve equivalent PrPr8Y4 cuboctahedra, edges with eighteen equivalent PrPr8Y4 cuboctahedra, faces with eight equivalent YPr12 cuboctahedra, and faces with twelve equivalent PrPr8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY3 by Materials Project

PrY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with eight equivalent YPr4Y8 cuboctahedra, edges with eight equivalent PrY12 cuboctahedra, edges with sixteen equivalent YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with fourteen YPr4Y8 cuboctahedra. All Pr–Y bond lengths are 3.62 Å. 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 twelve equivalent YPr4Y8 cuboctahedra, edges with eight equivalent PrY12 cuboctahedra, edges with sixteen YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with fourteen YPr4Y8 cuboctahedra. All Y–Y bond lengths are 3.62 Å. In the second Y site, Y is bonded to four equivalent Pr and eight equivalent Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent YPr4Y8 cuboctahedra, corners with eight equivalent PrY12 cuboctahedra, edges with twenty-four YPr4Y8 cuboctahedra, faces with six equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY by Materials Project

YPr is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with twelve YPr3Y9 cuboctahedra, edges with six equivalent YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with eight YPr3Y9 cuboctahedra, and faces with twelve PrPr9Y3 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.72 Å) Pr–Pr bond lengths. All Pr–Y bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr6Y6 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. In the third Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with three equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. All Pr–Y bond lengths are 3.62 Å. In the fourth Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr9Y3 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with fifteen YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the third Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with nine PrPr6Y6 cuboctahedra, edges with nine PrPr9Y3 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the fourth Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr6Y6 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Pr bond lengths are 3.62 Å. All Y–Y bond lengths are 3.67 Å.

36 MATERIALS SCIENCE↗