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DOE OSTI2020

Materials Data on CeAl4Co by Materials Project

CeCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Ce–Co bond length is 2.88 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.25 Å. Co is bonded in a 9-coordinate geometry to one Ce and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al2Co15 by Materials Project

Ce2Al2Co15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 3-coordinate geometry to fifteen Co and one Al atom. There are a spread of Ce–Co bond distances ranging from 2.88–3.17 Å. The Ce–Al bond length is 3.06 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CoCe2Al2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.59 Å. Both Co–Al bond lengths are 2.72 Å. In the second Co site, Co is bonded to three equivalent Ce, eight Co, and one Al atom to form a mixture of distorted corner, edge, and face-sharing CoCe3AlCo8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Co–Co bond lengths. The Co–Al bond length is 2.59 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. Al is bonded in a 6-coordinate geometry to one Ce, twelve Co, and one Al atom. The Al–Al bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCo by Materials Project

CeCoAl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CeCoAl sheets oriented in the (1, 0, 0) direction. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Ce–Co bond lengths. Co is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Al atoms. There are two shorter (2.48 Å) and one longer (2.56 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCo4 by Materials Project

CeCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.94 Å) and twelve longer (3.20 Å) Ce–Co bond lengths. All Ce–Al bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ce, six equivalent Co, and three equivalent Al atoms to form CoCe3Al3Co6 cuboctahedra that share corners with nine equivalent AlCe3Co9 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with six equivalent CoCe3Al3Co6 cuboctahedra, faces with three equivalent AlCe3Co9 cuboctahedra, and faces with twenty CoCe3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.94 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe3Co9 cuboctahedra, corners with twenty CoCe3Al3Co6 cuboctahedra, edges with ten equivalent CoCe4Al2Co6 cuboctahedra, faces with six equivalent AlCe3Co9 cuboctahedra, and faces with sixteen CoCe3Al3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.60 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Ce and nine Co atoms to form distorted AlCe3Co9 cuboctahedra that share corners with twenty-one CoCe3Al3Co6 cuboctahedra, edges with six equivalent AlCe3Co9 cuboctahedra, faces with two equivalent AlCe3Co9 cuboctahedra, and faces with twenty-one CoCe3Al3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCo4 by Materials Project

CeCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to fourteen Co and four equivalent Al atoms. There are a spread of Ce–Co bond distances ranging from 2.62–3.19 Å. All Ce–Al bond lengths are 3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ce, six Co, and two equivalent Al atoms. There are four shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.60 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe4Co8 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with four equivalent AlCe4Co8 cuboctahedra, edges with six equivalent CoCe4Al2Co6 cuboctahedra, faces with four equivalent AlCe4Co8 cuboctahedra, and faces with six equivalent CoCe4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. Both Co–Al bond lengths are 2.46 Å. Al is bonded to four equivalent Ce and eight Co atoms to form distorted AlCe4Co8 cuboctahedra that share corners with eight equivalent CoCe4Al2Co6 cuboctahedra, corners with eight equivalent AlCe4Co8 cuboctahedra, edges with two equivalent AlCe4Co8 cuboctahedra, edges with eight equivalent CoCe4Al2Co6 cuboctahedra, faces with two equivalent AlCe4Co8 cuboctahedra, and faces with eight equivalent CoCe4Al2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlCo by Materials Project

CeCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, five Co, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.27 Å) Ce–Ce bond lengths. There are a spread of Ce–Co bond distances ranging from 2.81–3.24 Å. There are a spread of Ce–Al bond distances ranging from 3.11–3.23 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four Ce, seven Co, and five Al atoms. The Ce–Ce bond length is 2.78 Å. There are a spread of Ce–Co bond distances ranging from 2.98–3.14 Å. There are a spread of Ce–Al bond distances ranging from 3.07–3.20 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ce and six Al atoms to form CoCe6Al6 cuboctahedra that share corners with four equivalent AlCe6Al2Co4 cuboctahedra, corners with fourteen CoCe6Al6 cuboctahedra, edges with six CoCe6Al6 cuboctahedra, faces with four equivalent CoCe6Al2Co4 cuboctahedra, and faces with fourteen AlCe6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.65–2.71 Å. In the second Co site, Co is bonded to six Ce, four Co, and two equivalent Al atoms to form distorted CoCe6Al2Co4 cuboctahedra that share corners with eight CoCe6Al6 cuboctahedra, corners with ten AlCe6Al2Co4 cuboctahedra, edges with two equivalent CoCe6Al2Co4 cuboctahedra, edges with four equivalent AlCe6Al4Co2 cuboctahedra, faces with eight AlCe6Al2Co4 cuboctahedra, and faces with ten CoCe6Al6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.68–2.72 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded to six Ce, four equivalent Co, and two equivalent Al atoms to form distorted CoCe6Al2Co4 cuboctahedra that share corners with six CoCe6Al6 cuboctahedra, corners with twelve AlCe6Al2Co4 cuboctahedra, edges with six CoCe6Al6 cuboctahedra, faces with eight equivalent CoCe6Al2Co4 cuboctahedra, and faces with ten AlCe6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ce, four Co, and two equivalent Al atoms to form distorted AlCe6Al2Co4 cuboctahedra that share corners with four equivalent AlCe6Al4Co2 cuboctahedra, corners with eight CoCe6Al6 cuboctahedra, edges with six equivalent AlCe6Al2Co4 cuboctahedra, faces with eight AlCe6Al2Co4 cuboctahedra, and faces with twelve CoCe6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six Ce, two equivalent Co, and four Al atoms to form distorted AlCe6Al4Co2 cuboctahedra that share corners with eight AlCe6Al2Co4 cuboctahedra, corners with ten CoCe6Al2Co4 cuboctahedra, edges with two equivalent AlCe6Al4Co2 cuboctahedra, edges with four equivalent CoCe6Al2Co4 cuboctahedra, faces with eight CoCe6Al6 cuboctahedra, and faces with ten AlCe6Al2Co4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4AlCo25 by Materials Project

Ce4Co25Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.18 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.78–3.15 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, nine Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.39–3.01 Å. The Co–Al bond length is 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.80 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.45 Å) and two longer (2.78 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Ce, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoCeAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Al bond lengths are 2.71 Å. In the sixth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe2Al2Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to eight Co and four equivalent Al atoms to form distorted CoAl4Co8 cuboctahedra that share corners with twenty-four CoAl4Co8 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. All Co–Co bond lengths are 2.33 Å. All Co–Al bond lengths are 3.14 Å. In the ninth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form CoCe2Al2Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with sixteen CoCeAl2Co9 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.05 Å. In the tenth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. Al is bonded in a 6-coordinate geometry to eighteen Co atoms.

36 MATERIALS SCIENCE↗