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DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with twelve equivalent CeY12 cuboctahedra, edges with twenty-four equivalent YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. All Ce–Y bond lengths are 3.58 Å. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen equivalent YCe4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Y atoms to form CeY12 cuboctahedra that share corners with four equivalent CeY12 cuboctahedra, corners with eight equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen YCe4Y8 cuboctahedra. There are eight shorter (3.54 Å) and four longer (3.55 Å) Ce–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Ce and eight Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen YCe4Y8 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.55 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with four equivalent YCe4Y8 cuboctahedra, corners with eight equivalent CeY12 cuboctahedra, edges with twenty-four YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve YCe4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with six equivalent CeY12 cuboctahedra, corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eighteen equivalent YCe4Y8 cuboctahedra, faces with eight equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.60 Å) Ce–Y bond lengths. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with four equivalent CeY12 cuboctahedra, corners with fourteen equivalent YCe4Y8 cuboctahedra, edges with six equivalent CeY12 cuboctahedra, edges with twelve equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with sixteen equivalent YCe4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.61 Å.

36 MATERIALS SCIENCE↗