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DOE OSTI2020

Materials Data on Ce3Al by Materials Project

Ce3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Ce and four equivalent Al atoms. There are a spread of Ce–Ce bond distances ranging from 3.01–3.70 Å. There are two shorter (3.16 Å) and two longer (3.36 Å) Ce–Al bond lengths. Al is bonded to twelve equivalent Ce atoms to form a mixture of face and corner-sharing AlCe12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3Al by Materials Project

Ce3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Al atoms to form distorted CeCe8Al4 cuboctahedra that share corners with twelve equivalent CeCe8Al4 cuboctahedra, edges with eight equivalent AlCe12 cuboctahedra, edges with sixteen equivalent CeCe8Al4 cuboctahedra, faces with four equivalent AlCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Al4 cuboctahedra. All Ce–Ce bond lengths are 3.32 Å. All Ce–Al bond lengths are 3.32 Å. Al is bonded to twelve equivalent Ce atoms to form AlCe12 cuboctahedra that share corners with twelve equivalent AlCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Al4 cuboctahedra, faces with six equivalent AlCe12 cuboctahedra, and faces with twelve equivalent CeCe8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3Al by Materials Project

Ce3Al crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 3.16–3.72 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.41 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.81–3.56 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.63 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.94–3.74 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.65 Å. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.88–3.76 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.38 Å. In the fifth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.20–3.70 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.10–3.37 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ce atoms to form a mixture of distorted corner and face-sharing AlCe12 cuboctahedra. In the second Al site, Al is bonded to twelve Ce atoms to form a mixture of corner and face-sharing AlCe12 cuboctahedra.

36 MATERIALS SCIENCE↗