DOE OSTI2020
Li2AgSn2 crystallizes in the tetragonal I4_1/amd 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 two equivalent Li, two equivalent Ag, and seven Sn atoms. Both Li–Li bond lengths are 3.06 Å. Both Li–Ag bond lengths are 2.78 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.26 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two equivalent Ag, and seven equivalent Sn atoms. Both Li–Ag bond lengths are 2.78 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.26 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li, two equivalent Ag, and seven Sn atoms. Both Li–Li bond lengths are 3.06 Å. Both Li–Ag bond lengths are 2.78 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.26 Å. Ag is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. All Ag–Sn bond lengths are 2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Ag, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Ag, and two equivalent Sn atoms. All Sn–Li bond lengths are 3.26 Å. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Ag, and two equivalent Sn atoms. There are two shorter (3.02 Å) and one longer (3.14 Å) Sn–Li bond lengths. Both Sn–Ag bond lengths are 2.80 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Ag, and two equivalent Sn atoms. There are two shorter (3.02 Å) and four longer (3.26 Å) Sn–Li bond lengths. Both Sn–Ag bond lengths are 2.80 Å. Both Sn–Sn bond lengths are 2.99 Å.