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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSmSn2 by Materials Project

LiSmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. All Li–Sm bond lengths are 3.45 Å. There are a spread of Li–Sn bond distances ranging from 2.50–2.68 Å. Sm is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.39–3.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Sm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Sm atoms to form a mixture of distorted edge and face-sharing SnLi4Sm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSmSn by Materials Project

LiSmSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Sm and four Sn atoms. There are a spread of Li–Sm bond distances ranging from 3.17–3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.75–3.33 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Sm and four Sn atoms. There are three shorter (3.20 Å) and three longer (3.58 Å) Li–Sm bond lengths. There are three shorter (2.78 Å) and one longer (2.96 Å) Li–Sn bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.26–3.42 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.23 Å) and three longer (3.43 Å) Sm–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Sm atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗