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DOE OSTI2020

Materials Data on Sn3Pd by Materials Project

PdSn3 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two PdSn3 sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 9-coordinate geometry to eight Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.83–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Pd and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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↗