Materials Data on Li5Ga4 by Materials Project

Abstract

Li5Ga4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form a mixture of distorted edge and corner-sharing LiGa4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.79 Å) Li–Ga bond lengths. In the second Li site, Li is bonded to four Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.77 Å) Li–Ga bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Li atoms. In the second Ga site, Ga is bonded to four Li atoms to form distorted corner-sharing GaLi4 tetrahedra.