DOI: 10.17188/1744603
title: Materials Data on Li3Ag3Ge2 by Materials Project

description: Li3Ag3Ge2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Ag and four equivalent Ge atoms to form distorted LiAg6Ge4 cuboctahedra that share corners with four equivalent AgLi8Ge4 cuboctahedra, corners with four equivalent GeLi6Ag6 cuboctahedra, corners with ten equivalent LiAg6Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with five LiAg6Ge4 cuboctahedra, edges with ten AgLi4Ag4Ge4 cuboctahedra, faces with four AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with seven LiAg6Ge4 cuboctahedra. There are a spread of Li–Ag bond distances ranging from 2.83–2.85 Å. All Li–Ge bond lengths are 2.87 Å. In the second Li site, Li is bonded to four equivalent Ag and four equivalent Ge atoms to form distorted LiAg4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with eight equivalent GeLi6Ag6 cuboctahedra, corners with twelve AgLi4Ag4Ge4 cuboctahedra, edges with four equivalent GeLi6Ag6 cuboctahedra, edges with six AgLi4Ag4Ge4 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, and faces with six LiAg6Ge4 cuboctahedra. All Li–Ag bond lengths are 2.87 Å. All Li–Ge bond lengths are 2.83 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with four equivalent LiAg4Ge4 cuboctahedra, corners with four equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent AgLi8Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, edges with ten LiAg6Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with eight AgLi4Ag4Ge4 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å. All Ag–Ge bond lengths are 2.84 Å. In the second Ag site, Ag is bonded to eight Li and four equivalent Ge atoms to form AgLi8Ge4 cuboctahedra that share corners with eight equivalent LiAg6Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight LiAg6Ge4 cuboctahedra, edges with eight equivalent AgLi4Ag4Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with six AgLi8Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.84 Å. In the third Ag site, Ag is bonded to four equivalent Li, four equivalent Ag, and four equivalent Ge atoms to form distorted AgLi4Ag4Ge4 cuboctahedra that share corners with eight equivalent LiAg4Ge4 cuboctahedra, corners with twelve AgLi8Ge4 cuboctahedra, edges with eight equivalent LiAg6Ge4 cuboctahedra, edges with eight equivalent GeLi6Ag6 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with four equivalent GeLi6Ag6 cuboctahedra, and faces with ten AgLi4Ag4Ge4 cuboctahedra. All Ag–Ge bond lengths are 2.85 Å. Ge is bonded to six Li and six Ag atoms to form GeLi6Ag6 cuboctahedra that share corners with eight LiAg6Ge4 cuboctahedra, corners with twelve equivalent GeLi6Ag6 cuboctahedra, edges with six LiAg6Ge4 cuboctahedra, edges with twelve AgLi4Ag4Ge4 cuboctahedra, faces with four equivalent LiAg6Ge4 cuboctahedra, faces with six AgLi4Ag4Ge4 cuboctahedra, and faces with six equivalent GeLi6Ag6 cuboctahedra.