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DOE OSTI2020

Materials Data on CeInCu2 by Materials Project

CeInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Ce–Cu bond lengths are 2.92 Å. All Ce–In bond lengths are 3.37 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Cu–In bond lengths are 2.92 Å. In is bonded in a 8-coordinate geometry to six equivalent Ce and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInCu by Materials Project

CeCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. All Ce–Cu bond lengths are 3.08 Å. There are two shorter (3.27 Å) and four longer (3.44 Å) Ce–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Cu–In bond lengths are 2.83 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Cu–In bond lengths are 2.82 Å. In is bonded in a 12-coordinate geometry to six equivalent Ce, four Cu, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InCu2 by Materials Project

Ce2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.91 Å) and four longer (3.00 Å) Ce–Cu bond lengths. All Ce–In bond lengths are 3.40 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 3.06 Å. In is bonded to eight equivalent Ce and four equivalent Cu atoms to form a mixture of face and corner-sharing InCe8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗