Results for “Li3Pd” | Engineering Papers

DOE OSTI2020

Materials Data on Li3Pd by Materials Project

Li3Pd 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 in a 8-coordinate geometry to eight equivalent Li and six equivalent Pd atoms. All Li–Li bond lengths are 2.68 Å. All Li–Pd bond lengths are 3.09 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pd atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Pd4 tetrahedra. All Li–Pd bond lengths are 2.68 Å. Pd is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Pd by Materials Project

Li3Pd is Uranium Silicide-like 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 12-coordinate geometry to four equivalent Li and four equivalent Pd atoms. All Li–Li bond lengths are 2.74 Å. All Li–Pd bond lengths are 2.74 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Pd atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with four equivalent LiLi8Pd4 cuboctahedra, corners with eight equivalent PdLi12 cuboctahedra, edges with eight equivalent LiLi8Pd4 cuboctahedra, faces with four equivalent LiLi8Pd4 cuboctahedra, and faces with six equivalent PdLi12 cuboctahedra. All Li–Pd bond lengths are 2.80 Å. Pd is bonded to twelve Li atoms to form PdLi12 cuboctahedra that share corners with four equivalent PdLi12 cuboctahedra, corners with eight equivalent LiLi8Pd4 cuboctahedra, edges with eight equivalent PdLi12 cuboctahedra, faces with four equivalent PdLi12 cuboctahedra, and faces with six equivalent LiLi8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗