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DOE OSTI2020

Materials Data on LiCeSn by Materials Project

LiCeSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Sn atoms. All Li–Ce bond lengths are 2.92 Å. All Li–Sn bond lengths are 2.92 Å. Ce is bonded in a distorted q6 geometry to four equivalent Li and six equivalent Sn atoms. All Ce–Sn bond lengths are 3.37 Å. Sn is bonded to four equivalent Li and six equivalent Ce atoms to form a mixture of distorted face and corner-sharing SnLi4Ce6 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiCeSn2 by Materials Project

LiCeSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. All Li–Ce bond lengths are 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.52–2.68 Å. Ce is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.43–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and four equivalent Ce atoms to form a mixture of distorted face and edge-sharing SnLi4Ce4 tetrahedra. In the second Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗