Materials Data on Li7Sn2 by Materials Project

Abstract

Li7Sn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and two equivalent Sn atoms. There are four shorter (2.72 Å) and four longer (2.79 Å) Li–Li bond lengths. Both Li–Sn bond lengths are 3.29 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. Both Li–Li bond lengths are 2.68 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. There are two shorter (2.77 Å) and four longer (2.99 Å) Li–Li bond lengths. There are two shorter (2.88 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are two shorter (2.80 Å) and one longer (2.85 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.87–3.21 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. All Li–Sn bond lengths are 2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to twelve Li atoms.