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DOE OSTI2020

Materials Data on CeInAu2 by Materials Project

CeInAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Au–In bond lengths are 3.09 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeInAu by Materials Project

CeAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.18 Å) and one longer (3.19 Å) Ce–Au bond lengths. There are two shorter (3.39 Å) and four longer (3.52 Å) Ce–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Au–In bond lengths are 2.89 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Au–In bond lengths are 2.96 Å. In is bonded in a 4-coordinate geometry to six equivalent Ce and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(In2Au)2 by Materials Project

Ce(AuIn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to six Au and ten In atoms. There are a spread of Ce–Au bond distances ranging from 3.46–3.95 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.74 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ce and seven In atoms. There are a spread of Au–In bond distances ranging from 2.82–3.05 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to three equivalent Ce and seven In atoms. There are a spread of Au–In bond distances ranging from 2.84–2.91 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Au atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Au atoms. In the fourth In site, In is bonded to one Ce and four Au atoms to form a mixture of distorted edge and corner-sharing InCeAu4 tetrahedra.

36 MATERIALS SCIENCE↗