Materials Data on NaLi5Sn4 by Materials Project

Abstract

NaLi5Sn4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na is bonded in a 10-coordinate geometry to seven Li and three equivalent Sn atoms. There are a spread of Na–Li bond distances ranging from 2.90–3.19 Å. All Na–Sn bond lengths are 3.22 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.72 Å. There are one shorter (2.85 Å) and three longer (3.02 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 3.10 Å. In the third Li site, Li is bonded to one Na and four Sn atoms to form distorted corner-sharing LiNaSn4 tetrahedra. There are three shorter (2.98 Å) and one longer (3.09 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. The Li–Li bond length is 2.63 Å. There are one shorter (2.79 Å) and three longer (3.04 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 3-coordinate geometry to one Li and six Sn atoms. There are three shorter (3.12 Å) and three longer (3.29 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li and four Sn atoms. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and one Sn atom.