Materials Data on Li3Ag3Sn2 by Materials Project

Abstract

LiAg2Li2AgSn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three LiAg2 sheets oriented in the (0, 0, 1) direction and one Li2AgSn2 framework. In each LiAg2 sheet, Li is bonded to four Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.88 Å) Li–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent Li atoms. In the second Ag site, Ag is bonded in a distorted single-bond geometry to one Li atom. In the Li2AgSn2 framework, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Ag and four Sn atoms. The Li–Ag bond length is 2.86 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 7-coordinate geometry to three equivalent Ag and four Sn atoms. All Li–Ag bond lengths are 2.88 Å. There are one shorter (2.88 Å) and three longer (2.90 Å) Li–Sn bond lengths. Ag is bonded to four Li atoms to form distorted AgLi4 tetrahedra that share corners with four equivalent SnLi4 tetrahedra, corners with six equivalent AgLi4 tetrahedra, and edges with three equivalent SnLi4 tetrahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li atoms. In the second Sn site, Sn is bonded to four Li atoms to form distorted SnLi4 tetrahedra that share corners with four equivalent AgLi4 tetrahedra, corners with six equivalent SnLi4 tetrahedra, and edges with three equivalent AgLi4 tetrahedra.