DOE OSTI2020
Li3Ag is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Ag atoms. All Li–Li bond lengths are 2.85 Å. All Li–Ag bond lengths are 2.85 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Ag atoms to form LiLi8Ag4 cuboctahedra that share corners with four equivalent LiLi8Ag4 cuboctahedra, corners with eight equivalent AgLi12 cuboctahedra, edges with eight equivalent LiLi8Ag4 cuboctahedra, faces with four equivalent LiLi8Ag4 cuboctahedra, and faces with six equivalent AgLi12 cuboctahedra. All Li–Ag bond lengths are 3.02 Å. Ag is bonded to twelve Li atoms to form AgLi12 cuboctahedra that share corners with four equivalent AgLi12 cuboctahedra, corners with eight equivalent LiLi8Ag4 cuboctahedra, edges with eight equivalent AgLi12 cuboctahedra, faces with four equivalent AgLi12 cuboctahedra, and faces with six equivalent LiLi8Ag4 cuboctahedra.