DOE OSTI2020
Li3(ZnSn2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Li–Sn bond lengths are 3.02 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to three equivalent Zn and seven Sn atoms. All Li–Zn bond lengths are 2.83 Å. There are a spread of Li–Sn bond distances ranging from 3.04–3.15 Å. Zn is bonded to three equivalent Li and four Sn atoms to form distorted edge-sharing ZnLi3Sn4 hexagonal pyramids. There are three shorter (2.70 Å) and one longer (2.78 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Li, one Zn, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.