Materials Data on Li(Sn3Pd)2 by Materials Project

Abstract

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.