Materials Data on LiTm3 by Materials Project

Abstract

LiTm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tm atoms to form LiTm12 cuboctahedra that share corners with six equivalent LiTm12 cuboctahedra, corners with twelve equivalent TmLi4Tm8 cuboctahedra, edges with eighteen equivalent TmLi4Tm8 cuboctahedra, faces with eight equivalent LiTm12 cuboctahedra, and faces with twelve equivalent TmLi4Tm8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.45 Å) Li–Tm bond lengths. Tm is bonded to four equivalent Li and eight equivalent Tm atoms to form distorted TmLi4Tm8 cuboctahedra that share corners with four equivalent LiTm12 cuboctahedra, corners with fourteen equivalent TmLi4Tm8 cuboctahedra, edges with six equivalent LiTm12 cuboctahedra, edges with twelve equivalent TmLi4Tm8 cuboctahedra, faces with four equivalent LiTm12 cuboctahedra, and faces with sixteen equivalent TmLi4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.39–3.48 Å.