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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Ag by Materials Project

Li3Ag is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Ag4 tetrahedra. All Li–Li bond lengths are 2.80 Å. All Li–Ag bond lengths are 2.80 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ag atoms. All Li–Ag bond lengths are 3.23 Å. Ag is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ag by Materials Project

Li3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Ag atoms. There are two shorter (2.87 Å) and two longer (2.91 Å) Li–Ag bond lengths. Ag is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing AgLi12 cuboctahedra.

36 MATERIALS SCIENCE↗