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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CuSn by Materials Project

Li2CuSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Cu and six equivalent Sn atoms to form distorted LiCu4Sn6 tetrahedra that share corners with six equivalent LiCu4Sn6 tetrahedra, edges with twelve equivalent LiCu6Sn4 tetrahedra, and faces with sixteen LiCu4Sn6 tetrahedra. All Li–Cu bond lengths are 2.72 Å. All Li–Sn bond lengths are 3.15 Å. In the second Li site, Li is bonded to six equivalent Cu and four equivalent Sn atoms to form distorted LiCu6Sn4 tetrahedra that share corners with six equivalent LiCu6Sn4 tetrahedra, edges with twelve equivalent LiCu4Sn6 tetrahedra, and faces with sixteen LiCu4Sn6 tetrahedra. All Li–Cu bond lengths are 3.15 Å. All Li–Sn bond lengths are 2.72 Å. Cu is bonded in a 4-coordinate geometry to ten Li and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.72 Å. Sn is bonded in a 4-coordinate geometry to ten Li and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2Sn by Materials Project

Cu2LiSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Cu and six equivalent Sn atoms to form a mixture of distorted corner and face-sharing LiCu6Sn6 cuboctahedra. All Li–Cu bond lengths are 2.57 Å. All Li–Sn bond lengths are 3.13 Å. Cu is bonded in a 3-coordinate geometry to three equivalent Li and four equivalent Sn atoms. There are one shorter (2.59 Å) and three longer (2.77 Å) Cu–Sn bond lengths. Sn is bonded in a 2-coordinate geometry to six equivalent Li and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSn2 by Materials Project

Li2CuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven equivalent Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗