Li3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Pd(1) atoms. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Pd(1) atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with four equivalent Li(2)Li8Pd4 cuboctahedra, corners with eight equivalent Pd(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Pd4 cuboctahedra, faces with four equivalent Li(2)Li8Pd4 cuboctahedra, and faces with six equivalent Pd(1)Li12 cuboctahedra. Pd(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form PdLi12 cuboctahedra that share corners with four equivalent Pd(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Pd4 cuboctahedra, edges with eight equivalent Pd(1)Li12 cuboctahedra, faces with four equivalent Pd(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Pd4 cuboctahedra.
Li3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent Li(2) and four equivalent Pd(1) atoms. All Li(1)-Li(2) bond lengths are 2.74 Å. All Li(1)-Pd(1) bond lengths are 2.74 Å. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent Pd(1) atoms to form distorted LiLi8Pd4 cuboctahedra that share corners with four equivalent Li(2)Li8Pd4 cuboctahedra, corners with eight equivalent Pd(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li8Pd4 cuboctahedra, faces with four equivalent Li(2)Li8Pd4 cuboctahedra, and faces with six equivalent Pd(1)Li12 cuboctahedra. All Li(2)-Pd(1) bond lengths are 2.80 Å. Pd(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form PdLi12 cuboctahedra that share corners with four equivalent Pd(1)Li12 cuboctahedra, corners with eight equivalent Li(2)Li8Pd4 cuboctahedra, edges with eight equivalent Pd(1)Li12 cuboctahedra, faces with four equivalent Pd(1)Li12 cuboctahedra, and faces with six equivalent Li(2)Li8Pd4 cuboctahedra.