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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on CeI3 by Materials Project

CeI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeI3 sheets oriented in the (0, 1, 0) direction. Ce3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ce–I bond distances ranging from 3.16–3.51 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ce3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Y by Materials Project

Ce3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to nine Ce and three equivalent Y atoms to form CeCe9Y3 cuboctahedra that share corners with eighteen equivalent CeCe9Y3 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. All Ce–Y bond lengths are 3.49 Å. Y is bonded to six equivalent Ce and six equivalent Y atoms to form YCe6Y6 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with twelve equivalent CeCe9Y3 cuboctahedra. All Y–Y bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3I by Materials Project

Ce3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a distorted see-saw-like geometry to four equivalent I atoms. All Ce–I bond lengths are 3.36 Å. I is bonded to twelve equivalent Ce atoms to form a mixture of corner and face-sharing ICe12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeI3 by Materials Project

CeI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two CeI3 ribbons oriented in the (0, 0, 1) direction. Ce3+ is bonded to six equivalent I1- atoms to form distorted face-sharing CeI6 pentagonal pyramids. All Ce–I bond lengths are 3.16 Å. I1- is bonded in an L-shaped geometry to two equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗