Materials Data on Li3Sn3Pt2 by Materials Project

Abstract

Li3Pt2Sn3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four Li, four Pt, and six equivalent Sn atoms. There are one shorter (2.77 Å) and three longer (2.93 Å) Li–Li bond lengths. There are one shorter (2.91 Å) and three longer (3.02 Å) Li–Pt bond lengths. All Li–Sn bond lengths are 3.11 Å. In the second Li site, Li is bonded in a 7-coordinate geometry to two equivalent Li, one Pt, and six equivalent Sn atoms. The Li–Pt bond length is 2.84 Å. There are a spread of Li–Sn bond distances ranging from 2.73–3.02 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Li and six equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.77–2.83 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to two equivalent Li and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six Li and four Pt atoms.