Materials Data on NaLi2Sb by Materials Project

Abstract

Li2NaSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form NaSb6 octahedra that share corners with six equivalent NaSb6 octahedra, corners with twenty-four equivalent LiSb4 tetrahedra, edges with twelve equivalent NaSb6 octahedra, and faces with eight equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Sb bond lengths are 3.42 Å. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with twelve equivalent NaSb6 octahedra, corners with sixteen equivalent LiSb4 tetrahedra, edges with six equivalent LiSb4 tetrahedra, and faces with four equivalent NaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Sb bond lengths are 2.97 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Na1+ and eight equivalent Li1+ atoms.