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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↗