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Materials Data on Li(Sn3Pd)2 by Materials Project

Li(PdSn3)2 is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Sn atoms. Both Li–Pd bond lengths are 2.85 Å. All Li–Sn bond lengths are 2.99 Å. Pd is bonded in a 9-coordinate geometry to one Li and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗

Materials Data on LiSnPd2 by Materials Project

LiPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Li–Pd bond lengths are 2.75 Å. All Li–Sn bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Li2SnPd by Materials Project

Li2PdSn 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 Pd and six equivalent Sn atoms to form distorted LiSn6Pd4 tetrahedra that share corners with six equivalent LiSn6Pd4 tetrahedra, edges with twelve equivalent LiSn4Pd6 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sn bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sn atoms to form distorted LiSn4Pd6 tetrahedra that share corners with six equivalent LiSn4Pd6 tetrahedra, edges with twelve equivalent LiSn6Pd4 tetrahedra, and faces with sixteen LiSn6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sn bond lengths are 2.77 Å. Pd is bonded in a 8-coordinate geometry to ten Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Li2SnPd by Materials Project

Li2PdSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sn atoms. All Li–Pd bond lengths are 2.73 Å. All Li–Sn bond lengths are 2.73 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗