Materials Data on Li5In4 by Materials Project

Li5In4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent In atoms to form distorted LiLi3In4 tetrahedra that share corners with three equivalent LiLi3In4 tetrahedra, corners with six equivalent InLi4 tetrahedra, edges with six equivalent LiLi3In4 tetrahedra, and faces with three equivalent LiLi3In4 tetrahedra. All Li–Li bond lengths are 2.95 Å. There are three shorter (2.86 Å) and one longer (2.87 Å) Li–In bond lengths. In the second Li site, Li is bonded in a distorted linear geometry to six equivalent Li and eight In atoms. There are a spread of Li–In bond distances ranging from 3.01–3.31 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four In atoms. There are three shorter (2.95 Å) and one longer (3.10 Å) Li–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four Li atoms to form distorted InLi4 tetrahedra that share corners with six equivalent LiLi3In4 tetrahedra and corners with seven equivalent InLi4 tetrahedra. In the second In site, In is bonded in a 5-coordinate geometry to eight Li atoms.