Materials Data on LiTlPd2 by Materials Project

Abstract

LiPd2Tl is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to eight equivalent Pd and four equivalent Tl atoms to form LiTl4Pd8 cuboctahedra that share corners with four equivalent LiTl4Pd8 cuboctahedra, corners with eight equivalent TlLi4Pd8 cuboctahedra, edges with eight equivalent LiTl4Pd8 cuboctahedra, faces with four equivalent LiTl4Pd8 cuboctahedra, and faces with six equivalent TlLi4Pd8 cuboctahedra. All Li–Pd bond lengths are 2.83 Å. All Li–Tl bond lengths are 2.97 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Pd–Tl bond lengths are 2.83 Å. Tl is bonded to four equivalent Li and eight equivalent Pd atoms to form TlLi4Pd8 cuboctahedra that share corners with four equivalent TlLi4Pd8 cuboctahedra, corners with eight equivalent LiTl4Pd8 cuboctahedra, edges with eight equivalent TlLi4Pd8 cuboctahedra, faces with four equivalent TlLi4Pd8 cuboctahedra, and faces with six equivalent LiTl4Pd8 cuboctahedra.