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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb3Y by Materials Project

Yb3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Y atoms to form YbYb8Y4 cuboctahedra that share corners with four equivalent YYb12 cuboctahedra, corners with fourteen equivalent YbYb8Y4 cuboctahedra, edges with six equivalent YYb12 cuboctahedra, edges with twelve equivalent YbYb8Y4 cuboctahedra, faces with four equivalent YYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Y4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.66–3.83 Å. There are two shorter (3.72 Å) and two longer (3.75 Å) Yb–Y bond lengths. Y is bonded to twelve equivalent Yb atoms to form YYb12 cuboctahedra that share corners with six equivalent YYb12 cuboctahedra, corners with twelve equivalent YbYb8Y4 cuboctahedra, edges with eighteen equivalent YbYb8Y4 cuboctahedra, faces with eight equivalent YYb12 cuboctahedra, and faces with twelve equivalent YbYb8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbY3 by Materials Project

YbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Y atoms to form YbY12 cuboctahedra that share corners with four equivalent YbY12 cuboctahedra, corners with eight equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen equivalent YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and eight longer (3.62 Å) Yb–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Yb and eight Y atoms to form YYb4Y8 cuboctahedra that share corners with twelve equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.62 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Yb and eight equivalent Y atoms to form YYb4Y8 cuboctahedra that share corners with four equivalent YYb4Y8 cuboctahedra, corners with eight equivalent YbY12 cuboctahedra, edges with twenty-four YYb4Y8 cuboctahedra, faces with six equivalent YbY12 cuboctahedra, and faces with twelve YYb4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Y by Materials Project

Yb4Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Yb sites. In the first Yb site, Yb is bonded to nine Yb and three equivalent Y atoms to form YbYb9Y3 cuboctahedra that share corners with twelve YbYb9Y3 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. All Yb–Y bond lengths are 3.70 Å. In the second Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.84 Å) Yb–Yb bond lengths. In the third Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the fifth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. In the sixth Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.75–3.88 Å. In the seventh Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with three equivalent YYb6Y6 cuboctahedra, corners with nine YbYb9Y3 cuboctahedra, edges with three equivalent YYb6Y6 cuboctahedra, edges with twenty-one YbYb9Y3 cuboctahedra, and faces with eighteen YbYb9Y3 cuboctahedra. There are six shorter (3.75 Å) and three longer (3.88 Å) Yb–Yb bond lengths. Y is bonded to six equivalent Yb and six equivalent Y atoms to form YYb6Y6 cuboctahedra that share corners with six YbYb12 cuboctahedra, corners with six equivalent YYb6Y6 cuboctahedra, edges with six equivalent YYb6Y6 cuboctahedra, edges with eighteen YbYb9Y3 cuboctahedra, faces with six equivalent YYb6Y6 cuboctahedra, and faces with twelve equivalent YbYb9Y3 cuboctahedra. All Y–Y bond lengths are 3.75 Å.

36 MATERIALS SCIENCE↗