Materials Data on NaLiTe by Materials Project

Abstract

NaLiTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Te2- atoms to form NaTe4 tetrahedra that share corners with twelve equivalent LiTe6 octahedra, corners with twelve equivalent NaTe4 tetrahedra, and faces with four equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Te bond lengths are 3.00 Å. Li1+ is bonded to six equivalent Te2- atoms to form LiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, corners with twelve equivalent NaTe4 tetrahedra, edges with twelve equivalent LiTe6 octahedra, and faces with four equivalent NaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Te bond lengths are 3.47 Å. Te2- is bonded to four equivalent Na1+ and six equivalent Li1+ atoms to form a mixture of distorted face and corner-sharing TeNa4Li6 tetrahedra.